1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C16H19F3N4O2S — CID 155548454

IUPAC1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CC(N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H19F3N4O2S/c1-9(2)7-12(20)13-8-26-15(22-13)23-14(24)21-10-3-5-11(6-4-10)25-16(17,18)19/h3-6,8-9,12H,7,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyFRACVNXRTIMXBE-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.73
Rot. Bonds6

About 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155548454) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155548454
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CC(N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H19F3N4O2S/c1-9(2)7-12(20)13-8-26-15(22-13)23-14(24)21-10-3-5-11(6-4-10)25-16(17,18)19/h3-6,8-9,12H,7,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyFRACVNXRTIMXBE-UHFFFAOYSA-N
XLogP4.73
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155548454) is 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)CC(N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FRACVNXRTIMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-9(2)7-12(20)13-8-26-15(22-13)23-14(24)21-10-3-5-11(6-4-10)25-16(17,18)19/h3-6,8-9,12H,7,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 388.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155548454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).