[3-chloro-4-(trifluoromethyl)phenyl]thiourea

C8H6ClF3N2S — CID 152709194

IUPAC[3-chloro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H6ClF3N2S/c9-6-3-4(14-7(13)15)1-2-5(6)8(10,11)12/h1-3H,(H3,13,14,15)
InChIKeyZTFYTWYVLBCVSY-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.01
Rot. Bonds1

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

[3-chloro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 152709194) has the molecular formula C8H6ClF3N2S and a molecular weight of 254.66 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID152709194
Molecular FormulaC8H6ClF3N2S
Molecular Weight254.66 g/mol
Exact Mass253.99
IUPAC Name[3-chloro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H6ClF3N2S/c9-6-3-4(14-7(13)15)1-2-5(6)8(10,11)12/h1-3H,(H3,13,14,15)
InChIKeyZTFYTWYVLBCVSY-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 53.01
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
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
(4-chloro-3-methylphenyl)thiourea
CID 88635123
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
CID 3006479
[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 44665633
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
(3-chlorophenyl)thiourea
CID 2734794

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]thiourea (CID 152709194) is [3-chloro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZTFYTWYVLBCVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2S/c9-6-3-4(14-7(13)15)1-2-5(6)8(10,11)12/h1-3H,(H3,13,14,15).
What are the key properties of [3-chloro-4-(trifluoromethyl)phenyl]thiourea?
[3-chloro-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 254.66 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 152709194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).