1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea

C16H15F2N3S — CID 6902118

IUPAC1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C16H15F2N3S/c1-10-3-5-13(7-11(10)2)20-16(22)21-19-9-12-4-6-14(17)15(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeySEIMWHYAYJRMDL-DJKKODMXSA-N
MW319.38 g/mol
LogP3.90
Rot. Bonds3

About 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea

1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 6902118) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea
PubChem CID6902118
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C16H15F2N3S/c1-10-3-5-13(7-11(10)2)20-16(22)21-19-9-12-4-6-14(17)15(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeySEIMWHYAYJRMDL-DJKKODMXSA-N
XLogP3.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.90
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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Related Compounds

1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
CID 131990815
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
N'-[(Z)-(3,4-difluorophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9180073
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
N-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea (CID 6902118) is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1C.
What is the InChIKey of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is SEIMWHYAYJRMDL-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15F2N3S/c1-10-3-5-13(7-11(10)2)20-16(22)21-19-9-12-4-6-14(17)15(18)8-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9+.
What are the key properties of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea?
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 319.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 6902118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).