1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea

C19H22N4O3S2 — CID 86665478

IUPAC1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1ncn2C
InChIInChI=1S/C19H22N4O3S2/c1-12(2)26-17-9-8-13(28(4,24)25)10-15(17)22-19(27)21-14-6-5-7-16-18(14)20-11-23(16)3/h5-12H,1-4H3,(H2,21,22,27)
InChIKeyNCSQLSNGUURISZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.57
Rot. Bonds5

About 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea

1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea (PubChem CID 86665478) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
PubChem CID86665478
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1ncn2C
InChIInChI=1S/C19H22N4O3S2/c1-12(2)26-17-9-8-13(28(4,24)25)10-15(17)22-19(27)21-14-6-5-7-16-18(14)20-11-23(16)3/h5-12H,1-4H3,(H2,21,22,27)
InChIKeyNCSQLSNGUURISZ-UHFFFAOYSA-N
XLogP3.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
CID 86665418
2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
CID 152802465
1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
CID 86665446
1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 86665448
1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
CID 86665473
N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-4-methylsulfonylbenzamide
CID 26354339
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
N-imidazo[1,2-a]pyridin-6-yl-5-methylsulfonyl-2-propan-2-yloxybenzamide
CID 136520529
1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
CID 162072335
N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]cyclopentanecarboxamide
CID 4820427
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclobutanecarboxamide
CID 7761073

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea (CID 86665478) is 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea is CC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1ncn2C.
What is the InChIKey of 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea?
The InChIKey is NCSQLSNGUURISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-12(2)26-17-9-8-13(28(4,24)25)10-15(17)22-19(27)21-14-6-5-7-16-18(14)20-11-23(16)3/h5-12H,1-4H3,(H2,21,22,27).
What are the key properties of 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea?
1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea has a molecular weight of 418.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 86665478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).