(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone

C15H18FN3OS2 — CID 102560391

IUPAC(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)C1
InChIInChI=1S/C15H18FN3OS2/c1-22-10-4-2-3-5-19(8-10)14(20)11-6-9(16)7-12-13(11)18-15(21)17-12/h6-7,10H,2-5,8H2,1H3,(H2,17,18,21)
InChIKeyBOYYHPWXBWLTNR-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.72
Rot. Bonds2

About (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone (PubChem CID 102560391) has the molecular formula C15H18FN3OS2 and a molecular weight of 339.46 g/mol. Its IUPAC name is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone.

Molecular Properties

Compound Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
PubChem CID102560391
Molecular FormulaC15H18FN3OS2
Molecular Weight339.46 g/mol
Exact Mass339.09
IUPAC Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)C1
InChIInChI=1S/C15H18FN3OS2/c1-22-10-4-2-3-5-19(8-10)14(20)11-6-9(16)7-12-13(11)18-15(21)17-12/h6-7,10H,2-5,8H2,1H3,(H2,17,18,21)
InChIKeyBOYYHPWXBWLTNR-UHFFFAOYSA-N
XLogP3.72
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110903000
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
N-cyclopropyl-2-[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]propanamide
CID 78904204
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 78903406
[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903917
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903914
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 78904068
(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 72717817
N-[4-(3-methylsulfanylazepane-1-carbonyl)-3-pyridinyl]acetamide
CID 138030152
N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905176
(3S)-1-(6-fluoro-1H-indole-3-carbonyl)-N-methylpiperidine-3-carboxamide
CID 97260094

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone?
The IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone (CID 102560391) is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone.
What is the SMILES notation for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone?
The canonical SMILES for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone is CSC1CCCCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)C1.
What is the InChIKey of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone?
The InChIKey is BOYYHPWXBWLTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS2/c1-22-10-4-2-3-5-19(8-10)14(20)11-6-9(16)7-12-13(11)18-15(21)17-12/h6-7,10H,2-5,8H2,1H3,(H2,17,18,21).
What are the key properties of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone?
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-(3-methylsulfanylazepan-1-yl)methanone is sourced from PubChem (CID 102560391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).