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

C11H10F3N3S — CID 116509077

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3S/c1-2-16-10(18)17-8-4-3-7(6-15)9(5-8)11(12,13)14/h3-5H,2H2,1H3,(H2,16,17,18)
InChIKeyRNAQLIAZKOHDFC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.88
Rot. Bonds2

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea (PubChem CID 116509077) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
PubChem CID116509077
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3S/c1-2-16-10(18)17-8-4-3-7(6-15)9(5-8)11(12,13)14/h3-5H,2H2,1H3,(H2,16,17,18)
InChIKeyRNAQLIAZKOHDFC-UHFFFAOYSA-N
XLogP2.88
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.88
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-methylthiourea
CID 116509070
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
CID 171675223
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea (CID 116509077) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea is CCNC(=S)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea?
The InChIKey is RNAQLIAZKOHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-2-16-10(18)17-8-4-3-7(6-15)9(5-8)11(12,13)14/h3-5H,2H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea has a molecular weight of 273.28 g/mol, XLogP of 2.88, 2 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-ethylthiourea is sourced from PubChem (CID 116509077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).