1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H18F3N3S — CID 2798889

IUPAC1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)11-6-5-9-13(10-11)19-14(22)21-20-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,19,21,22)
InChIKeyOWIGYIAELLSLGF-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.70
Rot. Bonds2

About 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2798889) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2798889
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)11-6-5-9-13(10-11)19-14(22)21-20-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,19,21,22)
InChIKeyOWIGYIAELLSLGF-UHFFFAOYSA-N
XLogP4.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.70
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-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2798889) is 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NN=C2CCCCCC2)c1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OWIGYIAELLSLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3S/c16-15(17,18)11-6-5-9-13(10-11)19-14(22)21-20-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,19,21,22).
What are the key properties of 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 329.39 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2798889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).