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

C8H6ClF3N2S — CID 2741120

IUPAC[2-chloro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2S/c9-5-3-4(8(10,11)12)1-2-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKeyCJFFZWYQNRSANP-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.01
Rot. Bonds1

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

[2-chloro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 2741120) has the molecular formula C8H6ClF3N2S and a molecular weight of 254.66 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID2741120
Molecular FormulaC8H6ClF3N2S
Molecular Weight254.66 g/mol
Exact Mass253.99
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H6ClF3N2S/c9-5-3-4(8(10,11)12)1-2-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKeyCJFFZWYQNRSANP-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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]thiourea (CID 2741120) is [2-chloro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CJFFZWYQNRSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2S/c9-5-3-4(8(10,11)12)1-2-6(5)14-7(13)15/h1-3H,(H3,13,14,15).
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl]thiourea?
[2-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 [2-chloro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2741120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).