1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

C18H21F3N4OS — CID 87010345

IUPAC1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(C)CCN(Cc1cccnc1)C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C18H21F3N4OS/c1-24(2)10-11-25(13-14-6-5-9-22-12-14)17(26)23-15-7-3-4-8-16(15)27-18(19,20)21/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyTWXBANFHOXFWIL-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.29
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 87010345) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID87010345
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(C)CCN(Cc1cccnc1)C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C18H21F3N4OS/c1-24(2)10-11-25(13-14-6-5-9-22-12-14)17(26)23-15-7-3-4-8-16(15)27-18(19,20)21/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyTWXBANFHOXFWIL-UHFFFAOYSA-N
XLogP4.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 47050276
3-(3-acetylphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 52662096
3-(3,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87009010
4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide
CID 87010560
3-(2-chlorophenyl)-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111022328
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
1-[2-(dimethylamino)ethyl]-3-(9H-fluoren-2-yl)-1-(pyridin-3-ylmethyl)urea
CID 87009139
1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87035630
2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 107904634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (CID 87010345) is 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is CN(C)CCN(Cc1cccnc1)C(=O)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is TWXBANFHOXFWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-24(2)10-11-25(13-14-6-5-9-22-12-14)17(26)23-15-7-3-4-8-16(15)27-18(19,20)21/h3-9,12H,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 398.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 87010345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).