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

C15H14F3N5OS — CID 143399734

IUPAC1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea
SMILESN#Cc1ccc(CNC(=O)Nc2ncc(CCN)s2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5OS/c16-15(17,18)12-5-9(1-2-10(12)6-20)7-21-13(24)23-14-22-8-11(25-14)3-4-19/h1-2,5,8H,3-4,7,19H2,(H2,21,22,23,24)
InChIKeyPPHUERIYMKRMGG-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.86
Rot. Bonds5

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

1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 143399734) has the molecular formula C15H14F3N5OS and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID143399734
Molecular FormulaC15H14F3N5OS
Molecular Weight369.37 g/mol
Exact Mass369.09
IUPAC Name1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea
SMILESN#Cc1ccc(CNC(=O)Nc2ncc(CCN)s2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5OS/c16-15(17,18)12-5-9(1-2-10(12)6-20)7-21-13(24)23-14-22-8-11(25-14)3-4-19/h1-2,5,8H,3-4,7,19H2,(H2,21,22,23,24)
InChIKeyPPHUERIYMKRMGG-UHFFFAOYSA-N
XLogP2.86
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
CID 60764390
4-amino-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 119278170
1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559493
tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
CID 88954324
3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074623
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
CID 174547380
4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol
CID 142885826
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166228141
N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091696

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea (CID 143399734) is 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea is N#Cc1ccc(CNC(=O)Nc2ncc(CCN)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is PPHUERIYMKRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5OS/c16-15(17,18)12-5-9(1-2-10(12)6-20)7-21-13(24)23-14-22-8-11(25-14)3-4-19/h1-2,5,8H,3-4,7,19H2,(H2,21,22,23,24).
What are the key properties of 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea?
1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 369.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 143399734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).