2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate

C16H21N3O3S — CID 591296

IUPAC2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIInChI=1S/C16H21N3O3S/c1-11(2)9-22-16(21)19-13-8-6-5-7-12(13)17-15(19)23-10-14(20)18(3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyLJBSTVLTPUILCP-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.86
Rot. Bonds5

About 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate

2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate (PubChem CID 591296) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate
PubChem CID591296
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIInChI=1S/C16H21N3O3S/c1-11(2)9-22-16(21)19-13-8-6-5-7-12(13)17-15(19)23-10-14(20)18(3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyLJBSTVLTPUILCP-UHFFFAOYSA-N
XLogP2.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate (CID 591296) is 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate is CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21.
What is the InChIKey of 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate?
The InChIKey is LJBSTVLTPUILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11(2)9-22-16(21)19-13-8-6-5-7-12(13)17-15(19)23-10-14(20)18(3)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate?
2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzimidazole-1-carboxylate is sourced from PubChem (CID 591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).