1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea

C23H25F3N4OS — CID 155564037

IUPAC1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccccc1NC(=O)Nc1nc(C(N)Cc2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C23H25F3N4OS/c1-22(2,3)16-6-4-5-7-18(16)28-20(31)30-21-29-19(13-32-21)17(27)12-14-8-10-15(11-9-14)23(24,25)26/h4-11,13,17H,12,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyPFJLTUQFCTUDEV-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.35
Rot. Bonds5

About 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea

1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea (PubChem CID 155564037) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea
PubChem CID155564037
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccccc1NC(=O)Nc1nc(C(N)Cc2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C23H25F3N4OS/c1-22(2,3)16-6-4-5-7-18(16)28-20(31)30-21-29-19(13-32-21)17(27)12-14-8-10-15(11-9-14)23(24,25)26/h4-11,13,17H,12,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyPFJLTUQFCTUDEV-UHFFFAOYSA-N
XLogP6.35
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea?
The IUPAC name of 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea (CID 155564037) is 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea.
What is the SMILES notation for 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea?
The canonical SMILES for 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea is CC(C)(C)c1ccccc1NC(=O)Nc1nc(C(N)Cc2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea?
The InChIKey is PFJLTUQFCTUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-22(2,3)16-6-4-5-7-18(16)28-20(31)30-21-29-19(13-32-21)17(27)12-14-8-10-15(11-9-14)23(24,25)26/h4-11,13,17H,12,27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea?
1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea has a molecular weight of 462.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea is sourced from PubChem (CID 155564037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).