1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

C17H18F3N5OS — CID 11560332

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)N(C)Cc1csc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N5OS/c1-10(2)25(3)8-13-9-27-16(23-13)24-15(26)22-12-5-4-11(7-21)14(6-12)17(18,19)20/h4-6,9-10H,8H2,1-3H3,(H2,22,23,24,26)
InChIKeyQJCRLXBDWBWBTP-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11560332) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID11560332
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)N(C)Cc1csc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N5OS/c1-10(2)25(3)8-13-9-27-16(23-13)24-15(26)22-12-5-4-11(7-21)14(6-12)17(18,19)20/h4-6,9-10H,8H2,1-3H3,(H2,22,23,24,26)
InChIKeyQJCRLXBDWBWBTP-UHFFFAOYSA-N
XLogP4.52
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11560332) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is CC(C)N(C)Cc1csc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is QJCRLXBDWBWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-10(2)25(3)8-13-9-27-16(23-13)24-15(26)22-12-5-4-11(7-21)14(6-12)17(18,19)20/h4-6,9-10H,8H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 397.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11560332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).