1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea

C15H18ClF3N2S — CID 100601519

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
SMILESFC(F)(F)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl
InChIInChI=1S/C15H18ClF3N2S/c16-13-8-7-11(9-12(13)15(17,18)19)21-14(22)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,20,21,22)
InChIKeyDANZXEVVLWMYIK-UHFFFAOYSA-N
MW350.84 g/mol
LogP5.37
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea (PubChem CID 100601519) has the molecular formula C15H18ClF3N2S and a molecular weight of 350.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
PubChem CID100601519
Molecular FormulaC15H18ClF3N2S
Molecular Weight350.84 g/mol
Exact Mass350.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
SMILESFC(F)(F)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl
InChIInChI=1S/C15H18ClF3N2S/c16-13-8-7-11(9-12(13)15(17,18)19)21-14(22)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,20,21,22)
InChIKeyDANZXEVVLWMYIK-UHFFFAOYSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.84
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-cyclohexyloxamide
CID 108504354
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
CID 71456721

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea (CID 100601519) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea is FC(F)(F)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea?
The InChIKey is DANZXEVVLWMYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2S/c16-13-8-7-11(9-12(13)15(17,18)19)21-14(22)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,20,21,22).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea has a molecular weight of 350.84 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea is sourced from PubChem (CID 100601519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).