1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea

C15H15ClN4O2S — CID 8786441

IUPAC1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
SMILESCc1cc(C)cc(NNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C15H15ClN4O2S/c1-9-5-10(2)7-11(6-9)18-19-15(23)17-14-8-12(20(21)22)3-4-13(14)16/h3-8,18H,1-2H3,(H2,17,19,23)
InChIKeyWZXDBBFMTWJLMC-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.18
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea

1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea (PubChem CID 8786441) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
PubChem CID8786441
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
SMILESCc1cc(C)cc(NNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C15H15ClN4O2S/c1-9-5-10(2)7-11(6-9)18-19-15(23)17-14-8-12(20(21)22)3-4-13(14)16/h3-8,18H,1-2H3,(H2,17,19,23)
InChIKeyWZXDBBFMTWJLMC-UHFFFAOYSA-N
XLogP4.18
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'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-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea (CID 8786441) is 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea is Cc1cc(C)cc(NNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea?
The InChIKey is WZXDBBFMTWJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-9-5-10(2)7-11(6-9)18-19-15(23)17-14-8-12(20(21)22)3-4-13(14)16/h3-8,18H,1-2H3,(H2,17,19,23).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea has a molecular weight of 350.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea is sourced from PubChem (CID 8786441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).