1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea

C18H21N3O3S2 — CID 7942694

IUPAC1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC2CC2)ccc1C
InChIInChI=1S/C18H21N3O3S2/c1-12-7-8-14(20-18(25)19-13-9-10-13)11-17(12)26(22,23)21-15-5-3-4-6-16(15)24-2/h3-8,11,13,21H,9-10H2,1-2H3,(H2,19,20,25)
InChIKeyKBMLYUFQADZINP-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.25
Rot. Bonds6

About 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea

1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea (PubChem CID 7942694) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
PubChem CID7942694
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC2CC2)ccc1C
InChIInChI=1S/C18H21N3O3S2/c1-12-7-8-14(20-18(25)19-13-9-10-13)11-17(12)26(22,23)21-15-5-3-4-6-16(15)24-2/h3-8,11,13,21H,9-10H2,1-2H3,(H2,19,20,25)
InChIKeyKBMLYUFQADZINP-UHFFFAOYSA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 7908217
1-[(4-methoxyphenyl)methyl]-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 42992972
1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea
CID 8603844
1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501778
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-4-methylbenzamide
CID 71904027
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dimethylbenzamide
CID 3879769
3-(benzenesulfonyl)-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]propanamide
CID 24642708
(2S)-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2-phenylbutanamide
CID 41083072
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-2-methylbenzenesulfonamide
CID 26968930
5-chloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24513759
1-tert-butyl-5-cyclopropyl-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]pyrazole-3-carboxamide
CID 55883271
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea (CID 7942694) is 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea is COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC2CC2)ccc1C.
What is the InChIKey of 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea?
The InChIKey is KBMLYUFQADZINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-12-7-8-14(20-18(25)19-13-9-10-13)11-17(12)26(22,23)21-15-5-3-4-6-16(15)24-2/h3-8,11,13,21H,9-10H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea?
1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea has a molecular weight of 391.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea is sourced from PubChem (CID 7942694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).