N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide

C12H16N4O3S2 — CID 114614666

IUPACN-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C12H16N4O3S2/c1-8(17)15-9-4-5-16(7-9)21(18,19)10-2-3-11(12(13)20)14-6-10/h2-3,6,9H,4-5,7H2,1H3,(H2,13,20)(H,15,17)
InChIKeyLUPJXIHQWLJIOQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP-0.39
Rot. Bonds4

About N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide

N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide (PubChem CID 114614666) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
PubChem CID114614666
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC NameN-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C12H16N4O3S2/c1-8(17)15-9-4-5-16(7-9)21(18,19)10-2-3-11(12(13)20)14-6-10/h2-3,6,9H,4-5,7H2,1H3,(H2,13,20)(H,15,17)
InChIKeyLUPJXIHQWLJIOQ-UHFFFAOYSA-N
XLogP-0.39
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-0.39
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-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
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
methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate
CID 114613701
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
N-[1-[(5-amino-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]acetamide
CID 113402030
5-[(1,2-dimethylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614625
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide (CID 114614666) is N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1.
What is the InChIKey of N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is LUPJXIHQWLJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-8(17)15-9-4-5-16(7-9)21(18,19)10-2-3-11(12(13)20)14-6-10/h2-3,6,9H,4-5,7H2,1H3,(H2,13,20)(H,15,17).
What are the key properties of N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide?
N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 328.42 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 114614666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).