1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea

C12H14ClF3N2S — CID 19676134

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2S/c1-7(2)6-17-11(19)18-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19)
InChIKeyOLQXDHMOKKBAII-UHFFFAOYSA-N
MW310.77 g/mol
LogP4.30
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea (PubChem CID 19676134) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
PubChem CID19676134
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2S/c1-7(2)6-17-11(19)18-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19)
InChIKeyOLQXDHMOKKBAII-UHFFFAOYSA-N
XLogP4.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 54.30
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

tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012899
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 55068877
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
6-[4-chloro-2-(trifluoromethyl)anilino]-N-(2-methylpropyl)pyridine-3-carboxamide
CID 109151940
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296867

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea (CID 19676134) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea?
The InChIKey is OLQXDHMOKKBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c1-7(2)6-17-11(19)18-10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea has a molecular weight of 310.77 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19676134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).