1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea

C14H10Cl2N4O3S — CID 8730969

IUPAC1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-9-3-1-2-8(6-9)13(21)18-19-14(24)17-12-7-10(20(22)23)4-5-11(12)16/h1-7H,(H,18,21)(H2,17,19,24)
InChIKeyLLLTZBMCGDIOHX-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.53
Rot. Bonds3

About 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea

1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 8730969) has the molecular formula C14H10Cl2N4O3S and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID8730969
Molecular FormulaC14H10Cl2N4O3S
Molecular Weight385.23 g/mol
Exact Mass383.99
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-9-3-1-2-8(6-9)13(21)18-19-14(24)17-12-7-10(20(22)23)4-5-11(12)16/h1-7H,(H,18,21)(H2,17,19,24)
InChIKeyLLLTZBMCGDIOHX-UHFFFAOYSA-N
XLogP3.53
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.53
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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Related Compounds

1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea (CID 8730969) is 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea is O=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is LLLTZBMCGDIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O3S/c15-9-3-1-2-8(6-9)13(21)18-19-14(24)17-12-7-10(20(22)23)4-5-11(12)16/h1-7H,(H,18,21)(H2,17,19,24).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 385.23 g/mol, XLogP of 3.53, 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-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 8730969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).