2-chloro-3-cyanobenzenecarbothioamide

C8H5ClN2S — CID 91875238

IUPAC2-chloro-3-cyanobenzenecarbothioamide
SMILESN#Cc1cccc(C(N)=S)c1Cl
InChIInChI=1S/C8H5ClN2S/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H2,11,12)
InChIKeyUCGCLAHWMQKJLC-UHFFFAOYSA-N
MW196.66 g/mol
LogP1.85
Rot. Bonds1

About 2-chloro-3-cyanobenzenecarbothioamide

2-chloro-3-cyanobenzenecarbothioamide (PubChem CID 91875238) has the molecular formula C8H5ClN2S and a molecular weight of 196.66 g/mol. Its IUPAC name is 2-chloro-3-cyanobenzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-3-cyanobenzenecarbothioamide
PubChem CID91875238
Molecular FormulaC8H5ClN2S
Molecular Weight196.66 g/mol
Exact Mass195.99
IUPAC Name2-chloro-3-cyanobenzenecarbothioamide
SMILESN#Cc1cccc(C(N)=S)c1Cl
InChIInChI=1S/C8H5ClN2S/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H2,11,12)
InChIKeyUCGCLAHWMQKJLC-UHFFFAOYSA-N
XLogP1.85
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 51.85
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

2-chlorobenzenecarbothioamide
CID 139147259
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
acetic acid;2,3-dichlorobenzonitrile
CID 175302579
(2R)-2-amino-2-(2-chloro-3-cyanophenyl)acetic acid
CID 130701472
naphthalene-1-carbonitrile;naphthalene-1-carboxamide
CID 158583928
N'-amino-2-cyanobenzenecarboximidamide
CID 66986698
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
3-cyanobenzenecarbothioamide
CID 23279245
2,3-dihydro-1H-indene-4-carbothioamide
CID 151070386
2-(bromomethyl)-3-cyanobenzoyl chloride
CID 118837902
3-acetyl-2-aminobenzonitrile
CID 45086189
2-chlorobenzonitrile
CID 139060041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-cyanobenzenecarbothioamide?
The IUPAC name of 2-chloro-3-cyanobenzenecarbothioamide (CID 91875238) is 2-chloro-3-cyanobenzenecarbothioamide.
What is the SMILES notation for 2-chloro-3-cyanobenzenecarbothioamide?
The canonical SMILES for 2-chloro-3-cyanobenzenecarbothioamide is N#Cc1cccc(C(N)=S)c1Cl.
What is the InChIKey of 2-chloro-3-cyanobenzenecarbothioamide?
The InChIKey is UCGCLAHWMQKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H2,11,12).
What are the key properties of 2-chloro-3-cyanobenzenecarbothioamide?
2-chloro-3-cyanobenzenecarbothioamide has a molecular weight of 196.66 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-cyanobenzenecarbothioamide is sourced from PubChem (CID 91875238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).