1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea

C10H8F3N3S — CID 116509070

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-15-9(17)16-7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,16,17)
InChIKeyHWWDSGSVMYUADL-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.49
Rot. Bonds1

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea (PubChem CID 116509070) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
PubChem CID116509070
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-15-9(17)16-7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,16,17)
InChIKeyHWWDSGSVMYUADL-UHFFFAOYSA-N
XLogP2.49
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
CID 116509077
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
CID 171675223
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 73053171
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea (CID 116509070) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea?
The InChIKey is HWWDSGSVMYUADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-15-9(17)16-7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,16,17).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea has a molecular weight of 259.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 116509070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).