1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

C12H14ClF3N2S — CID 100582048

IUPAC1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyADKNOSHSUMUTLQ-UHFFFAOYSA-N
MW310.77 g/mol
LogP4.44
Rot. Bonds1

About 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100582048) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
PubChem CID100582048
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyADKNOSHSUMUTLQ-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 54.44
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

1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea (CID 100582048) is 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea is CC(C)(C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ADKNOSHSUMUTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 310.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100582048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).