1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide

C10H8ClN3S — CID 114654330

IUPAC1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncccc1Cl
InChIInChI=1S/C10H8ClN3S/c11-7-3-1-5-13-10(7)14-6-2-4-8(14)9(12)15/h1-6H,(H2,12,15)
InChIKeyVTPVKWIRJNXOIP-UHFFFAOYSA-N
MW237.72 g/mol
LogP2.16
Rot. Bonds2

About 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide

1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide (PubChem CID 114654330) has the molecular formula C10H8ClN3S and a molecular weight of 237.72 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide
PubChem CID114654330
Molecular FormulaC10H8ClN3S
Molecular Weight237.72 g/mol
Exact Mass237.01
IUPAC Name1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncccc1Cl
InChIInChI=1S/C10H8ClN3S/c11-7-3-1-5-13-10(7)14-6-2-4-8(14)9(12)15/h1-6H,(H2,12,15)
InChIKeyVTPVKWIRJNXOIP-UHFFFAOYSA-N
XLogP2.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 154110164
1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide
CID 114654338
1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide
CID 114654480
1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653245
1-(3-chloro-2-pyridinyl)imidazole-2-carboxylic acid
CID 130698719
1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide
CID 114654488
1-(3-chloro-2-pyridinyl)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbohydrazide
CID 69084526
1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide
CID 114654301
1-(5-methoxy-2-pyridinyl)pyrrole-2-carbothioamide
CID 106505007
3-hydroxy-1-(3-hydroxy-2-pyridinyl)pyridin-2-one
CID 12910142
1-(3-chloro-4-methyl-2-pyridinyl)pyrrole-2-carboxylic acid
CID 69084257
2-(3-chloro-2-pyridinyl)pyrazole-3-carboxylic acid
CID 66853862

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide (CID 114654330) is 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide is NC(=S)c1cccn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide?
The InChIKey is VTPVKWIRJNXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3S/c11-7-3-1-5-13-10(7)14-6-2-4-8(14)9(12)15/h1-6H,(H2,12,15).
What are the key properties of 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide?
1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide has a molecular weight of 237.72 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).