1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea

C16H15F3N4O3S2 — CID 11212629

IUPAC1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCC#N)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3S2/c1-9-13(27-15(22-9)23-14(24)21-7-3-6-20)10-4-5-12(28(2,25)26)11(8-10)16(17,18)19/h4-5,8H,3,7H2,1-2H3,(H2,21,22,23,24)
InChIKeySWPXHBXAYKGENL-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.58
Rot. Bonds5

About 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea

1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (PubChem CID 11212629) has the molecular formula C16H15F3N4O3S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
PubChem CID11212629
Molecular FormulaC16H15F3N4O3S2
Molecular Weight432.45 g/mol
Exact Mass432.05
IUPAC Name1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCC#N)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3S2/c1-9-13(27-15(22-9)23-14(24)21-7-3-6-20)10-4-5-12(28(2,25)26)11(8-10)16(17,18)19/h4-5,8H,3,7H2,1-2H3,(H2,21,22,23,24)
InChIKeySWPXHBXAYKGENL-UHFFFAOYSA-N
XLogP3.58
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea (CID 11212629) is 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCC#N)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
The InChIKey is SWPXHBXAYKGENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S2/c1-9-13(27-15(22-9)23-14(24)21-7-3-6-20)10-4-5-12(28(2,25)26)11(8-10)16(17,18)19/h4-5,8H,3,7H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea?
1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea has a molecular weight of 432.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11212629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).