1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea

C15H12ClN5O5S — CID 135469501

IUPAC1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12ClN5O5S/c1-8-4-10(16)2-3-12(8)18-15(27)19-17-7-9-5-11(20(23)24)6-13(14(9)22)21(25)26/h2-7,22H,1H3,(H2,18,19,27)/b17-7+
InChIKeyVKHXYYHYCASSEP-REZTVBANSA-N
MW409.81 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea

1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea (PubChem CID 135469501) has the molecular formula C15H12ClN5O5S and a molecular weight of 409.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea
PubChem CID135469501
Molecular FormulaC15H12ClN5O5S
Molecular Weight409.81 g/mol
Exact Mass409.02
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12ClN5O5S/c1-8-4-10(16)2-3-12(8)18-15(27)19-17-7-9-5-11(20(23)24)6-13(14(9)22)21(25)26/h2-7,22H,1H3,(H2,18,19,27)/b17-7+
InChIKeyVKHXYYHYCASSEP-REZTVBANSA-N
XLogP3.49
TPSA142.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Analyze 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]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

4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
CID 135796396
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3274158

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea (CID 135469501) is 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea is Cc1cc(Cl)ccc1NC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea?
The InChIKey is VKHXYYHYCASSEP-REZTVBANSA-N. The full InChI is InChI=1S/C15H12ClN5O5S/c1-8-4-10(16)2-3-12(8)18-15(27)19-17-7-9-5-11(20(23)24)6-13(14(9)22)21(25)26/h2-7,22H,1H3,(H2,18,19,27)/b17-7+.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea?
1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea has a molecular weight of 409.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135469501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).