1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea

C16H15Cl2N3S — CID 6903228

IUPAC1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C16H15Cl2N3S/c1-10-6-7-15(11(2)8-10)20-16(22)21-19-9-12-13(17)4-3-5-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyOLIMZMGPCNLWIN-DJKKODMXSA-N
MW352.29 g/mol
LogP4.93
Rot. Bonds3

About 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 6903228) has the molecular formula C16H15Cl2N3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID6903228
Molecular FormulaC16H15Cl2N3S
Molecular Weight352.29 g/mol
Exact Mass351.04
IUPAC Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C16H15Cl2N3S/c1-10-6-7-15(11(2)8-10)20-16(22)21-19-9-12-13(17)4-3-5-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyOLIMZMGPCNLWIN-DJKKODMXSA-N
XLogP4.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea (CID 6903228) is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1.
What is the InChIKey of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is OLIMZMGPCNLWIN-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15Cl2N3S/c1-10-6-7-15(11(2)8-10)20-16(22)21-19-9-12-13(17)4-3-5-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+.
What are the key properties of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 352.29 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 6903228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).