1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C13H15F3N2S — CID 71893762

IUPAC1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCNC(=S)N(Cc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C13H15F3N2S/c1-17-12(19)18(10-6-7-10)8-9-4-2-3-5-11(9)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,17,19)
InChIKeyVDGATONXINCFQV-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.17
Rot. Bonds3

About 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 71893762) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID71893762
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCNC(=S)N(Cc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C13H15F3N2S/c1-17-12(19)18(10-6-7-10)8-9-4-2-3-5-11(9)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,17,19)
InChIKeyVDGATONXINCFQV-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
N-cyclopropyl-5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-2H-triazole-4-carboxamide
CID 126768034
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
(2S,4S)-N-cyclopropyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120621334
N-cyclopropyl-3-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-imidazole-5-carboxamide
CID 155952612
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
1-cyclopentyl-1-[(4-fluorophenyl)methyl]-3-methylthiourea
CID 3417353
N-cyclopentyl-2-(2-methoxyethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 119776404
1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 91621520
N-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 162535537
N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119319367
N-methyl-1-[2-[[2-(trifluoromethyl)phenyl]methyl]cyclobutyl]methanamine
CID 112739507

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 71893762) is 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CNC(=S)N(Cc1ccccc1C(F)(F)F)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is VDGATONXINCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-17-12(19)18(10-6-7-10)8-9-4-2-3-5-11(9)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,17,19).
What are the key properties of 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 288.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 71893762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).