[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid

C19H21N3O3S — CID 150743197

IUPAC[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-11-5-6-12(19(2,3)4)9-16(11)26(25)13-7-8-14-15(10-13)21-17(20-14)22-18(23)24/h5-10H,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyJUHGTMVVRGYLPU-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.43
Rot. Bonds3

About [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid

[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 150743197) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID150743197
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-11-5-6-12(19(2,3)4)9-16(11)26(25)13-7-8-14-15(10-13)21-17(20-14)22-18(23)24/h5-10H,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyJUHGTMVVRGYLPU-UHFFFAOYSA-N
XLogP4.43
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318008
(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
CID 54031247
N-(5-tert-butyl-6-methyl-1H-benzimidazol-2-yl)benzamide
CID 143135968
1-tert-butyl-3-(6-methyl-1H-benzimidazol-2-yl)urea
CID 102320538
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
methyl N-(6-cyclopentylsulfinyl-1H-benzimidazol-2-yl)carbamate
CID 117065290
3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
CID 139518431
[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 142158458
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
[6-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67736355

Frequently Asked Questions

What is the IUPAC name of [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid (CID 150743197) is [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid is Cc1ccc(C(C)(C)C)cc1S(=O)c1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is JUHGTMVVRGYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-5-6-12(19(2,3)4)9-16(11)26(25)13-7-8-14-15(10-13)21-17(20-14)22-18(23)24/h5-10H,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 371.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 150743197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).