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

C10H8F3N3S — CID 88904021

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-16(9(15)17)7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,17)
InChIKeyZUNVGKPTPCJICK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.26
Rot. Bonds1

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea (PubChem CID 88904021) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
PubChem CID88904021
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3S/c1-16(9(15)17)7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,17)
InChIKeyZUNVGKPTPCJICK-UHFFFAOYSA-N
XLogP2.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
CID 144584980
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea (CID 88904021) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea is CN(C(N)=S)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea?
The InChIKey is ZUNVGKPTPCJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-16(9(15)17)7-3-2-6(5-14)8(4-7)10(11,12)13/h2-4H,1H3,(H2,15,17).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea has a molecular weight of 259.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea is sourced from PubChem (CID 88904021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).