1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea

C19H21N3O4S — CID 119050823

IUPAC1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea
SMILESO=C(NNC(=O)c1ccc(O)c(O)c1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C19H21N3O4S/c23-15-10-9-12(11-16(15)24)18(25)21-22-19(26)20-14-7-3-4-8-17(14)27-13-5-1-2-6-13/h3-4,7-11,13,23-24H,1-2,5-6H2,(H,21,25)(H2,20,22,26)
InChIKeyHIHHKEUZYHDICR-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.60
Rot. Bonds4

About 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea

1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea (PubChem CID 119050823) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea
PubChem CID119050823
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea
SMILESO=C(NNC(=O)c1ccc(O)c(O)c1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C19H21N3O4S/c23-15-10-9-12(11-16(15)24)18(25)21-22-19(26)20-14-7-3-4-8-17(14)27-13-5-1-2-6-13/h3-4,7-11,13,23-24H,1-2,5-6H2,(H,21,25)(H2,20,22,26)
InChIKeyHIHHKEUZYHDICR-UHFFFAOYSA-N
XLogP3.60
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopentylsulfanylphenyl)-2-methylsulfanylpropanamide
CID 47327417
N-(2-cyclopentylsulfanylphenyl)-3-fluoro-4-methoxybenzamide
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N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
N-(2-cyclopentylsulfanylphenyl)-2-(methylamino)propanamide
CID 55096699
1-amino-N-(2-cyclopentylsulfanylphenyl)cyclopentane-1-carboxamide
CID 60867038
N-(2-cyclopentylsulfanylphenyl)pyridine-3-carboxamide
CID 31915721
N-(2-cyclopentylsulfanylphenyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 32560857
1-(4-bromobenzoyl)-N-(2-cyclopentylsulfanylphenyl)piperidine-4-carboxamide
CID 32559647
2-(aminomethyl)-N-(2-cyclopentylsulfanylphenyl)pentanamide
CID 65225963
N-(2-cyclopentylsulfanylphenyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 32559097
2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941402
N-(2-cyclopentylsulfanylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62835848

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea?
The IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea (CID 119050823) is 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea.
What is the SMILES notation for 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea?
The canonical SMILES for 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea is O=C(NNC(=O)c1ccc(O)c(O)c1)Nc1ccccc1SC1CCCC1.
What is the InChIKey of 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea?
The InChIKey is HIHHKEUZYHDICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-15-10-9-12(11-16(15)24)18(25)21-22-19(26)20-14-7-3-4-8-17(14)27-13-5-1-2-6-13/h3-4,7-11,13,23-24H,1-2,5-6H2,(H,21,25)(H2,20,22,26).
What are the key properties of 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea?
1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea has a molecular weight of 387.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylphenyl)-3-[(3,4-dihydroxybenzoyl)amino]urea is sourced from PubChem (CID 119050823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).