1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H13N3OS2 — CID 168671536

IUPAC1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C12H13N3OS2/c16-11-3-7(6-17)5-15(11)8-1-2-9-10(4-8)14-12(18)13-9/h1-2,4,7,17H,3,5-6H2,(H2,13,14,18)
InChIKeyKEBRQHZPRMTRMG-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.51
Rot. Bonds2

About 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671536) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671536
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C12H13N3OS2/c16-11-3-7(6-17)5-15(11)8-1-2-9-10(4-8)14-12(18)13-9/h1-2,4,7,17H,3,5-6H2,(H2,13,14,18)
InChIKeyKEBRQHZPRMTRMG-UHFFFAOYSA-N
XLogP2.51
TPSA51.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672013
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670404
1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669946
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671536) is 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KEBRQHZPRMTRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c16-11-3-7(6-17)5-15(11)8-1-2-9-10(4-8)14-12(18)13-9/h1-2,4,7,17H,3,5-6H2,(H2,13,14,18).
What are the key properties of 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 279.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).