5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide

C12H17N3O2S2 — CID 114613969

IUPAC5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C12H17N3O2S2/c13-12(18)11-6-5-10(9-14-11)19(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,13,18)
InChIKeyQQGHGUABFLHNCR-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.28
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide

5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide (PubChem CID 114613969) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
PubChem CID114613969
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C12H17N3O2S2/c13-12(18)11-6-5-10(9-14-11)19(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,13,18)
InChIKeyQQGHGUABFLHNCR-UHFFFAOYSA-N
XLogP1.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
5-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106669527
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 114614631
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614439
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 114613060
N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
CID 114614666
5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614740

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide (CID 114613969) is 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCCCC2)cn1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide?
The InChIKey is QQGHGUABFLHNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c13-12(18)11-6-5-10(9-14-11)19(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,13,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide?
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide has a molecular weight of 299.42 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114613969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).