1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide

C12H16FN3O2S3 — CID 103300684

IUPAC1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C12H16FN3O2S3/c1-20-12(11(14)19)4-7-16(8-5-12)21(17,18)10-9(13)3-2-6-15-10/h2-3,6H,4-5,7-8H2,1H3,(H2,14,19)
InChIKeyXPDNFUXXIIDTSA-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.39
Rot. Bonds4

About 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide

1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 103300684) has the molecular formula C12H16FN3O2S3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID103300684
Molecular FormulaC12H16FN3O2S3
Molecular Weight349.48 g/mol
Exact Mass349.04
IUPAC Name1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C12H16FN3O2S3/c1-20-12(11(14)19)4-7-16(8-5-12)21(17,18)10-9(13)3-2-6-15-10/h2-3,6H,4-5,7-8H2,1H3,(H2,14,19)
InChIKeyXPDNFUXXIIDTSA-UHFFFAOYSA-N
XLogP1.39
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 103299923
4-[(3-fluoro-2-pyridinyl)sulfonyl]-2,2,6,6-tetramethylmorpholine
CID 103300546
1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidine-2-carbothioamide
CID 103300677
1-[(3-fluoro-2-pyridinyl)sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 103299708
3-fluoro-2-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 103299830
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]acetic acid
CID 103298867
2-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-methylacetamide
CID 103299364
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 103299442
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]-N-methylethanamine
CID 103302531
3-methylsulfanyl-2-piperidin-1-ylsulfonylpyridine
CID 146169220
2-(3-azaspiro[5.5]undecan-3-ylsulfonyl)pyridin-3-amine
CID 103305842

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide (CID 103300684) is 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(S(=O)(=O)c2ncccc2F)CC1.
What is the InChIKey of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is XPDNFUXXIIDTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S3/c1-20-12(11(14)19)4-7-16(8-5-12)21(17,18)10-9(13)3-2-6-15-10/h2-3,6H,4-5,7-8H2,1H3,(H2,14,19).
What are the key properties of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide?
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 349.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 103300684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).