1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C20H25F3N4OS — CID 87816843

IUPAC1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCCCN(c1csc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)n1)C1(CC)CC1
InChIInChI=1S/C20H25F3N4OS/c1-4-10-27(19(5-2)8-9-19)16-12-29-18(25-16)26-17(28)24-14-7-6-13(3)15(11-14)20(21,22)23/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,24,25,26,28)
InChIKeyDYSRTHXSINJSNT-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.27
Rot. Bonds7

About 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 87816843) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID87816843
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCCCN(c1csc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)n1)C1(CC)CC1
InChIInChI=1S/C20H25F3N4OS/c1-4-10-27(19(5-2)8-9-19)16-12-29-18(25-16)26-17(28)24-14-7-6-13(3)15(11-14)20(21,22)23/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,24,25,26,28)
InChIKeyDYSRTHXSINJSNT-UHFFFAOYSA-N
XLogP6.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 87816843) is 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CCCN(c1csc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)n1)C1(CC)CC1.
What is the InChIKey of 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is DYSRTHXSINJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-4-10-27(19(5-2)8-9-19)16-12-29-18(25-16)26-17(28)24-14-7-6-13(3)15(11-14)20(21,22)23/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 426.51 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87816843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).