methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate

C30H26N6O4S2 — CID 23190345

IUPACmethyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/2C15H13N3O2S/c2*1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2*2-9H,1H3,(H2,16,17,18,19)
InChIKeyXOEPZIQYLPNKRV-UHFFFAOYSA-N
MW598.71 g/mol
LogP7.78
Rot. Bonds6

About methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate

methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 23190345) has the molecular formula C30H26N6O4S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
PubChem CID23190345
Molecular FormulaC30H26N6O4S2
Molecular Weight598.71 g/mol
Exact Mass598.15
IUPAC Namemethyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/2C15H13N3O2S/c2*1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2*2-9H,1H3,(H2,16,17,18,19)
InChIKeyXOEPZIQYLPNKRV-UHFFFAOYSA-N
XLogP7.78
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
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-(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
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 163265329
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
2-[(2-chlorobenzoyl)amino]-N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)-1,3-thiazole-4-carboxamide
CID 174577127

Frequently Asked Questions

What is the IUPAC name of methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate (CID 23190345) is methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate is COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is XOEPZIQYLPNKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N3O2S/c2*1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2*2-9H,1H3,(H2,16,17,18,19).
What are the key properties of methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 598.71 g/mol, XLogP of 7.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 23190345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).