3-(3-cyanoprop-1-ynyl)benzenecarbothioamide

C11H8N2S — CID 170474802

IUPAC3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
SMILESN#CCC#Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H8N2S/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2H2,(H2,13,14)
InChIKeyDWMLIUJOXHAGKJ-UHFFFAOYSA-N
MW200.27 g/mol
LogP1.59
Rot. Bonds1

About 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide

3-(3-cyanoprop-1-ynyl)benzenecarbothioamide (PubChem CID 170474802) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
PubChem CID170474802
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
SMILESN#CCC#Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H8N2S/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2H2,(H2,13,14)
InChIKeyDWMLIUJOXHAGKJ-UHFFFAOYSA-N
XLogP1.59
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyanobenzenecarbothioamide
CID 23279245
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide?
The IUPAC name of 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide (CID 170474802) is 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide.
What is the SMILES notation for 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide?
The canonical SMILES for 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide is N#CCC#Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide?
The InChIKey is DWMLIUJOXHAGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8H,2H2,(H2,13,14).
What are the key properties of 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide?
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide has a molecular weight of 200.27 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanoprop-1-ynyl)benzenecarbothioamide is sourced from PubChem (CID 170474802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).