3-cyanobenzenecarbothioamide

C8H6N2S — CID 23279245

IUPAC3-cyanobenzenecarbothioamide
SMILESN#Cc1cccc(C(N)=S)c1
InChIInChI=1S/C8H6N2S/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
InChIKeySUNZSUISYUKMAX-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.19
Rot. Bonds1

About 3-cyanobenzenecarbothioamide

3-cyanobenzenecarbothioamide (PubChem CID 23279245) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 3-cyanobenzenecarbothioamide.

Molecular Properties

Compound Name3-cyanobenzenecarbothioamide
PubChem CID23279245
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name3-cyanobenzenecarbothioamide
SMILESN#Cc1cccc(C(N)=S)c1
InChIInChI=1S/C8H6N2S/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
InChIKeySUNZSUISYUKMAX-UHFFFAOYSA-N
XLogP1.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 12540170
3-cyano-N,N-dimethylbenzenecarbothioamide
CID 156695114
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
N-(2-amino-2-oxoethoxy)-3-cyanobenzamide
CID 112550783
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(2-cyanoacetyl)benzonitrile
CID 23423882
[2-cyano-2-(3-cyanophenyl)ethenylidene]azanide
CID 139242929
3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904

Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzenecarbothioamide?
The IUPAC name of 3-cyanobenzenecarbothioamide (CID 23279245) is 3-cyanobenzenecarbothioamide.
What is the SMILES notation for 3-cyanobenzenecarbothioamide?
The canonical SMILES for 3-cyanobenzenecarbothioamide is N#Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-cyanobenzenecarbothioamide?
The InChIKey is SUNZSUISYUKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11).
What are the key properties of 3-cyanobenzenecarbothioamide?
3-cyanobenzenecarbothioamide has a molecular weight of 162.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzenecarbothioamide is sourced from PubChem (CID 23279245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).