3-chloropyridine-4-carbothioamide

C6H5ClN2S — CID 82668449

IUPAC3-chloropyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Cl
InChIInChI=1S/C6H5ClN2S/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
InChIKeyRJSIMMXQFDKBBI-UHFFFAOYSA-N
MW172.64 g/mol
LogP1.37
Rot. Bonds1

About 3-chloropyridine-4-carbothioamide

3-chloropyridine-4-carbothioamide (PubChem CID 82668449) has the molecular formula C6H5ClN2S and a molecular weight of 172.64 g/mol. Its IUPAC name is 3-chloropyridine-4-carbothioamide.

Molecular Properties

Compound Name3-chloropyridine-4-carbothioamide
PubChem CID82668449
Molecular FormulaC6H5ClN2S
Molecular Weight172.64 g/mol
Exact Mass171.99
IUPAC Name3-chloropyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Cl
InChIInChI=1S/C6H5ClN2S/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
InChIKeyRJSIMMXQFDKBBI-UHFFFAOYSA-N
XLogP1.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 51.37
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

N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-chloropyridine-4-carboxamide
CID 66463794
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
2-chlorobenzenecarbothioamide
CID 139147259
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide
CID 66462226
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66463013
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
methyl 3-chloropyridine-4-carboxylate
CID 15324397
2-(3-chloro-4-pyridinyl)prop-2-enoyl chloride
CID 175250868

Frequently Asked Questions

What is the IUPAC name of 3-chloropyridine-4-carbothioamide?
The IUPAC name of 3-chloropyridine-4-carbothioamide (CID 82668449) is 3-chloropyridine-4-carbothioamide.
What is the SMILES notation for 3-chloropyridine-4-carbothioamide?
The canonical SMILES for 3-chloropyridine-4-carbothioamide is NC(=S)c1ccncc1Cl.
What is the InChIKey of 3-chloropyridine-4-carbothioamide?
The InChIKey is RJSIMMXQFDKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2S/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10).
What are the key properties of 3-chloropyridine-4-carbothioamide?
3-chloropyridine-4-carbothioamide has a molecular weight of 172.64 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyridine-4-carbothioamide is sourced from PubChem (CID 82668449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).