1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C15H18F3N3S — CID 6902565

IUPAC1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)12-8-6-11(7-9-12)10-19-21-14(22)20-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,20,21,22)/b19-10+
InChIKeyTZERRRJJNTWEEH-VXLYETTFSA-N
MW329.39 g/mol
LogP3.84
Rot. Bonds3

About 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 6902565) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID6902565
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)12-8-6-11(7-9-12)10-19-21-14(22)20-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,20,21,22)/b19-10+
InChIKeyTZERRRJJNTWEEH-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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 6902565) is 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is TZERRRJJNTWEEH-VXLYETTFSA-N. The full InChI is InChI=1S/C15H18F3N3S/c16-15(17,18)12-8-6-11(7-9-12)10-19-21-14(22)20-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,20,21,22)/b19-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-[4-(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)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6902565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).