1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C12H12F3N3OS — CID 3732092

IUPAC1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(CCC#N)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3OS/c1-18(8-2-7-16)11(19)17-9-3-5-10(6-4-9)20-12(13,14)15/h3-6H,2,8H2,1H3,(H,17,19)
InChIKeyLPNRBSVCDYFUEG-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.68
Rot. Bonds4

About 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3732092) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3732092
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(CCC#N)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3OS/c1-18(8-2-7-16)11(19)17-9-3-5-10(6-4-9)20-12(13,14)15/h3-6H,2,8H2,1H3,(H,17,19)
InChIKeyLPNRBSVCDYFUEG-UHFFFAOYSA-N
XLogP3.68
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 3643466
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
2-(prop-2-ynylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 79286741
6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 175301660

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 3732092) is 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CN(CCC#N)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is LPNRBSVCDYFUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-18(8-2-7-16)11(19)17-9-3-5-10(6-4-9)20-12(13,14)15/h3-6H,2,8H2,1H3,(H,17,19).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 303.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3732092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).