1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C9H12F3N3OS — CID 113245452

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1cnc(CNC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H12F3N3OS/c1-2-6-3-13-7(17-6)4-14-8(16)15-5-9(10,11)12/h3H,2,4-5H2,1H3,(H2,14,15,16)
InChIKeySMMPITJCRUPEEU-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.07
Rot. Bonds4

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113245452) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID113245452
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1cnc(CNC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H12F3N3OS/c1-2-6-3-13-7(17-6)4-14-8(16)15-5-9(10,11)12/h3H,2,4-5H2,1H3,(H2,14,15,16)
InChIKeySMMPITJCRUPEEU-UHFFFAOYSA-N
XLogP2.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(5-Ethyl-1,3-thiazol-2-yl)methyl](methyl)amine
CID 62653717
1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 71867669
4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 84592989
3-Ethyl-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981834
1-[2-(5-Ethyl-1,3-thiazol-2-yl)ethyl]-3-prop-2-ynylurea
CID 71994426
1-[(1-ethylcyclopropyl)methyl]-3-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
CID 97594484
1-(Cyclobutylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylurea
CID 99840018
1-(3,3-Dimethylcyclobutyl)-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 137997532
[5-(1-Fluoroethyl)-1,3-thiazol-2-yl]methanamine
CID 83853884
[5-(1,1-Difluoroethyl)-1,3-thiazol-2-yl]methanamine
CID 83853885
1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 84585073
1-[5-(2-fluoropropan-2-yl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 84770823

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 113245452) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is CCc1cnc(CNC(=O)NCC(F)(F)F)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SMMPITJCRUPEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-2-6-3-13-7(17-6)4-14-8(16)15-5-9(10,11)12/h3H,2,4-5H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 267.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).