1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C15H18F3N3S — CID 6902566

IUPAC1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)12-6-4-5-11(9-12)10-19-21-14(22)20-13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H2,20,21,22)/b19-10+
InChIKeyRHLOQESKFBCAFB-VXLYETTFSA-N
MW329.39 g/mol
LogP3.84
Rot. Bonds3

About 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 6902566) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID6902566
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)12-6-4-5-11(9-12)10-19-21-14(22)20-13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H2,20,21,22)/b19-10+
InChIKeyRHLOQESKFBCAFB-VXLYETTFSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.84
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-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905677
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6909017
1-ethyl-3-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 9609607
1-cyclohexyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9609347
3-(3-Trifluoromethyl-phenyl)-4,5-dihydro-pyrazole-1-carbothioic acid amide
CID 9970504
1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6217681
3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea
CID 6902547
1-Cyclohexyl-3-[[4-(trifluoromethyl)benzylidene]amino]thiourea
CID 6902565
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 6904280
1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
CID 6904656
3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea
CID 6905235
1-cyclohexyl-3-[(E)-1-phenylethylideneamino]thiourea
CID 9629893

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 6902566) is 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is FC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is RHLOQESKFBCAFB-VXLYETTFSA-N. The full InChI is InChI=1S/C15H18F3N3S/c16-15(17,18)12-6-4-5-11(9-12)10-19-21-14(22)20-13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H2,20,21,22)/b19-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 329.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6902566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).