5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide

C11H14N4O3S2 — CID 114614439

IUPAC5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCNC(=O)CC2)cn1
InChIInChI=1S/C11H14N4O3S2/c12-11(19)9-2-1-8(7-14-9)20(17,18)15-5-3-10(16)13-4-6-15/h1-2,7H,3-6H2,(H2,12,19)(H,13,16)
InChIKeyKBWOVGMNRBWJPU-UHFFFAOYSA-N
MW314.39 g/mol
LogP-0.77
Rot. Bonds3

About 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide

5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide (PubChem CID 114614439) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
PubChem CID114614439
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCNC(=O)CC2)cn1
InChIInChI=1S/C11H14N4O3S2/c12-11(19)9-2-1-8(7-14-9)20(17,18)15-5-3-10(16)13-4-6-15/h1-2,7H,3-6H2,(H2,12,19)(H,13,16)
InChIKeyKBWOVGMNRBWJPU-UHFFFAOYSA-N
XLogP-0.77
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614462
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
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547
1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one
CID 106594478
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163

Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide (CID 114614439) is 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCNC(=O)CC2)cn1.
What is the InChIKey of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide?
The InChIKey is KBWOVGMNRBWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c12-11(19)9-2-1-8(7-14-9)20(17,18)15-5-3-10(16)13-4-6-15/h1-2,7H,3-6H2,(H2,12,19)(H,13,16).
What are the key properties of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide?
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide has a molecular weight of 314.39 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).