Home Other Building Blocks (3-ethynylphenyl)thiourea

(3-ethynylphenyl)thiourea

CAS No.:
883949-25-5
Catalog Number:
AG01AA1M
Molecular Formula:
C9H8N2S
Molecular Weight:
176.2382
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Product Description
Catalog Number:
AG01AA1M
Chemical Name:
(3-ethynylphenyl)thiourea
CAS Number:
883949-25-5
Molecular Formula:
C9H8N2S
Molecular Weight:
176.2382
MDL Number:
MFCD00176096
IUPAC Name:
(3-ethynylphenyl)thiourea
InChI:
InChI=1S/C9H8N2S/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
InChI Key:
CJLKRWCFKGBWFM-UHFFFAOYSA-N
SMILES:
C#Cc1cccc(c1)NC(=S)N
Properties
Complexity:
216  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.041g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
176.237g/mol
Monoisotopic Mass:
176.041g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties