N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C19H27N3O3S2 — CID 25162470

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O3S2/c1-3-5-11-22(15-10-12-27(24,25)14-15)18(23)13-26-19-20-16-8-6-7-9-17(16)21(19)4-2/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyKXUWUNJGGCCKJR-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.96
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 25162470) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID25162470
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O3S2/c1-3-5-11-22(15-10-12-27(24,25)14-15)18(23)13-26-19-20-16-8-6-7-9-17(16)21(19)4-2/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyKXUWUNJGGCCKJR-UHFFFAOYSA-N
XLogP2.96
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 25162470) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is KXUWUNJGGCCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-3-5-11-22(15-10-12-27(24,25)14-15)18(23)13-26-19-20-16-8-6-7-9-17(16)21(19)4-2/h6-9,15H,3-5,10-14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 409.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 25162470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).