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

C17H16N4O3S — CID 13484916

IUPACmethyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(C)=O)cc3)cc2[nH]1
InChIInChI=1S/C17H16N4O3S/c1-10(22)18-11-3-5-12(6-4-11)25-13-7-8-14-15(9-13)20-16(19-14)21-17(23)24-2/h3-9H,1-2H3,(H,18,22)(H2,19,20,21,23)
InChIKeySUZMAVYKEQSUQK-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.85
Rot. Bonds4

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

methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 13484916) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID13484916
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(C)=O)cc3)cc2[nH]1
InChIInChI=1S/C17H16N4O3S/c1-10(22)18-11-3-5-12(6-4-11)25-13-7-8-14-15(9-13)20-16(19-14)21-17(23)24-2/h3-9H,1-2H3,(H,18,22)(H2,19,20,21,23)
InChIKeySUZMAVYKEQSUQK-UHFFFAOYSA-N
XLogP3.85
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11750480
methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 169210882
methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 88846458
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 163265329
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
N-(6-propylsulfanyl-1H-benzimidazol-2-yl)acetamide
CID 2729289
methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 87824805

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 13484916) is methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(NC(C)=O)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is SUZMAVYKEQSUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-10(22)18-11-3-5-12(6-4-11)25-13-7-8-14-15(9-13)20-16(19-14)21-17(23)24-2/h3-9H,1-2H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 356.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 13484916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).