1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea

C12H14ClF3N2S2 — CID 4841868

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2S2/c1-20-6-2-5-17-11(19)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,17,18,19)
InChIKeyABINNHUTVVYZKO-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.40
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 4841868) has the molecular formula C12H14ClF3N2S2 and a molecular weight of 342.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID4841868
Molecular FormulaC12H14ClF3N2S2
Molecular Weight342.84 g/mol
Exact Mass342.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2S2/c1-20-6-2-5-17-11(19)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,17,18,19)
InChIKeyABINNHUTVVYZKO-UHFFFAOYSA-N
XLogP4.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea (CID 4841868) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is ABINNHUTVVYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S2/c1-20-6-2-5-17-11(19)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 342.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 4841868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).