1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C17H16F3N3S — CID 6905753

IUPAC1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H16F3N3S/c1-11-5-3-8-15(12(11)2)22-16(24)23-21-10-13-6-4-7-14(9-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+
InChIKeyOHSYJBJVFYSHFF-UFFVCSGVSA-N
MW351.40 g/mol
LogP4.64
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 6905753) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID6905753
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H16F3N3S/c1-11-5-3-8-15(12(11)2)22-16(24)23-21-10-13-6-4-7-14(9-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+
InChIKeyOHSYJBJVFYSHFF-UFFVCSGVSA-N
XLogP4.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.64
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-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[3-(trifluoromethyl)anilino]thiourea
CID 8625972
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
2-(2,6-dimethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924390

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 6905753) is 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is OHSYJBJVFYSHFF-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-11-5-3-8-15(12(11)2)22-16(24)23-21-10-13-6-4-7-14(9-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 351.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6905753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).