1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea

C17H18FN3O3S2 — CID 8603844

IUPAC1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)NC2CC2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S2/c1-24-16-9-6-13(20-17(25)19-12-4-5-12)10-15(16)21-26(22,23)14-7-2-11(18)3-8-14/h2-3,6-10,12,21H,4-5H2,1H3,(H2,19,20,25)
InChIKeySLKYJHKZJGLTBO-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.08
Rot. Bonds6

About 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea

1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea (PubChem CID 8603844) has the molecular formula C17H18FN3O3S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea
PubChem CID8603844
Molecular FormulaC17H18FN3O3S2
Molecular Weight395.48 g/mol
Exact Mass395.08
IUPAC Name1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)NC2CC2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S2/c1-24-16-9-6-13(20-17(25)19-12-4-5-12)10-15(16)21-26(22,23)14-7-2-11(18)3-8-14/h2-3,6-10,12,21H,4-5H2,1H3,(H2,19,20,25)
InChIKeySLKYJHKZJGLTBO-UHFFFAOYSA-N
XLogP3.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.08
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

1-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 7942694
2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 34091807
4-fluoro-N-[5-(methanesulfonamido)-2-methoxyphenyl]benzenesulfonamide
CID 8903058
(2R)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbutanamide
CID 30291890
2,2-dichloro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 43004633
5-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbenzamide
CID 34092220
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
N-(5-acetyl-2-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 82156500
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]pyridine-2-carboxamide
CID 7908354
4-fluoro-N-[2-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyanilino]-2-oxoethyl]benzamide
CID 37041042
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17422707

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea (CID 8603844) is 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea is COc1ccc(NC(=S)NC2CC2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea?
The InChIKey is SLKYJHKZJGLTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S2/c1-24-16-9-6-13(20-17(25)19-12-4-5-12)10-15(16)21-26(22,23)14-7-2-11(18)3-8-14/h2-3,6-10,12,21H,4-5H2,1H3,(H2,19,20,25).
What are the key properties of 1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea?
1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea has a molecular weight of 395.48 g/mol, XLogP of 3.08, 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-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea is sourced from PubChem (CID 8603844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).