1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea

C19H14ClN3O3S — CID 18431132

IUPAC1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN3O3S/c20-15-5-1-2-6-16(15)21-19(24)22-17-7-3-4-8-18(17)27-14-11-9-13(10-12-14)23(25)26/h1-12H,(H2,21,22,24)
InChIKeyJVDACPYQKZKDRP-UHFFFAOYSA-N
MW399.86 g/mol
LogP6.04
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea

1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea (PubChem CID 18431132) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
PubChem CID18431132
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN3O3S/c20-15-5-1-2-6-16(15)21-19(24)22-17-7-3-4-8-18(17)27-14-11-9-13(10-12-14)23(25)26/h1-12H,(H2,21,22,24)
InChIKeyJVDACPYQKZKDRP-UHFFFAOYSA-N
XLogP6.04
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.86
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431163
N-(4-nitrophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108513105
(2R)-N-(2-chlorophenyl)-2-(4-nitrophenyl)propanamide
CID 895147
1-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]urea
CID 4850582
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 688188
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
CID 5218625

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea (CID 18431132) is 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea is O=C(Nc1ccccc1Cl)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
The InChIKey is JVDACPYQKZKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-15-5-1-2-6-16(15)21-19(24)22-17-7-3-4-8-18(17)27-14-11-9-13(10-12-14)23(25)26/h1-12H,(H2,21,22,24).
What are the key properties of 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea?
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea has a molecular weight of 399.86 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea is sourced from PubChem (CID 18431132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).