1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea

C15H13Cl2N3OS — CID 135612335

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H13Cl2N3OS/c1-9-4-2-3-5-13(9)19-15(22)20-18-8-10-6-11(16)7-12(17)14(10)21/h2-8,21H,1H3,(H2,19,20,22)/b18-8+
InChIKeyIQUIMLFLLVMBPB-QGMBQPNBSA-N
MW354.26 g/mol
LogP4.33
Rot. Bonds3

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea (PubChem CID 135612335) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
PubChem CID135612335
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H13Cl2N3OS/c1-9-4-2-3-5-13(9)19-15(22)20-18-8-10-6-11(16)7-12(17)14(10)21/h2-8,21H,1H3,(H2,19,20,22)/b18-8+
InChIKeyIQUIMLFLLVMBPB-QGMBQPNBSA-N
XLogP4.33
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
CID 135520646
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 2798082
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
2-(2-chloroanilino)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 136866501
N'-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 136672579
2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(2,3-dimethylphenyl)acetamide
CID 135596146
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea (CID 135612335) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The InChIKey is IQUIMLFLLVMBPB-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c1-9-4-2-3-5-13(9)19-15(22)20-18-8-10-6-11(16)7-12(17)14(10)21/h2-8,21H,1H3,(H2,19,20,22)/b18-8+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea has a molecular weight of 354.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 135612335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).