1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea

C15H13ClN4O3S — CID 3486183

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H13ClN4O3S/c1-9-5-6-11(8-13(9)16)17-15(24)19-18-14(21)10-3-2-4-12(7-10)20(22)23/h2-8H,1H3,(H,18,21)(H2,17,19,24)
InChIKeyQJWBZQZVUXWOBE-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea (PubChem CID 3486183) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea
PubChem CID3486183
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H13ClN4O3S/c1-9-5-6-11(8-13(9)16)17-15(24)19-18-14(21)10-3-2-4-12(7-10)20(22)23/h2-8H,1H3,(H,18,21)(H2,17,19,24)
InChIKeyQJWBZQZVUXWOBE-UHFFFAOYSA-N
XLogP3.19
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.19
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea (CID 3486183) is 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The InChIKey is QJWBZQZVUXWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-9-5-6-11(8-13(9)16)17-15(24)19-18-14(21)10-3-2-4-12(7-10)20(22)23/h2-8H,1H3,(H,18,21)(H2,17,19,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea has a molecular weight of 364.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(3-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 3486183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).