1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea

C14H11ClN4O3S — CID 8017344

IUPAC1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN4O3S/c15-10-3-1-2-9(8-10)13(20)17-18-14(23)16-11-4-6-12(7-5-11)19(21)22/h1-8H,(H,17,20)(H2,16,18,23)
InChIKeyCAVWPLFRMISUHZ-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.88
Rot. Bonds3

About 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea

1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea (PubChem CID 8017344) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
PubChem CID8017344
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN4O3S/c15-10-3-1-2-9(8-10)13(20)17-18-14(23)16-11-4-6-12(7-5-11)19(21)22/h1-8H,(H,17,20)(H2,16,18,23)
InChIKeyCAVWPLFRMISUHZ-UHFFFAOYSA-N
XLogP2.88
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.88
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'}

Analyze 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea (CID 8017344) is 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea is O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is CAVWPLFRMISUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c15-10-3-1-2-9(8-10)13(20)17-18-14(23)16-11-4-6-12(7-5-11)19(21)22/h1-8H,(H,17,20)(H2,16,18,23).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea?
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 350.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8017344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).