methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate

C16H15N3O3S — CID 11221181

IUPACmethyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(OC)cc3)cc2[nH]1
InChIInChI=1S/C16H15N3O3S/c1-21-10-3-5-11(6-4-10)23-12-7-8-13-14(9-12)18-15(17-13)19-16(20)22-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyXHMPKWQIWNYRQF-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.90
Rot. Bonds4

About methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11221181) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID11221181
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(OC)cc3)cc2[nH]1
InChIInChI=1S/C16H15N3O3S/c1-21-10-3-5-11(6-4-10)23-12-7-8-13-14(9-12)18-15(17-13)19-16(20)22-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyXHMPKWQIWNYRQF-UHFFFAOYSA-N
XLogP3.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 11221181) is methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(OC)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is XHMPKWQIWNYRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-10-3-5-11(6-4-10)23-12-7-8-13-14(9-12)18-15(17-13)19-16(20)22-2/h3-9H,1-2H3,(H2,17,18,19,20).
What are the key properties of methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 329.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11221181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).