1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C11H17F3N4OS — CID 47206096

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1csc(NC(=O)NCCCN(C)CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N4OS/c1-8-6-20-10(16-8)17-9(19)15-4-3-5-18(2)7-11(12,13)14/h6H,3-5,7H2,1-2H3,(H2,15,16,17,19)
InChIKeyIHSUOFDHOIQDMF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.46
Rot. Bonds6

About 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 47206096) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID47206096
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCc1csc(NC(=O)NCCCN(C)CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N4OS/c1-8-6-20-10(16-8)17-9(19)15-4-3-5-18(2)7-11(12,13)14/h6H,3-5,7H2,1-2H3,(H2,15,16,17,19)
InChIKeyIHSUOFDHOIQDMF-UHFFFAOYSA-N
XLogP2.46
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 71994522
1-Allyl-3-(4-((methylthio)methyl)thiazol-2-yl)urea
CID 45496862
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide
CID 71932191
N-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]acetamide
CID 75446296
1-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 97869797
N-methyl-3-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-ylmethylthio]propionamide
CID 20202831
2-[2-(2,2,2-Trifluoroethyl)guanidino]-4-[2-(3-methylthioureido)ethylthiomethyl]thiazole
CID 21298700
N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide
CID 21298740
2-[3-(2,2,2-Trifluoroethyl)thioureido]-4-[2-(2-cyano-3-methylguanidino)ethylthiomethyl]thiazole
CID 21298764
1-[4-(2-Aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine
CID 57236254
1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 57274234
N-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 57634132

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 47206096) is 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is Cc1csc(NC(=O)NCCCN(C)CC(F)(F)F)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is IHSUOFDHOIQDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-8-6-20-10(16-8)17-9(19)15-4-3-5-18(2)7-11(12,13)14/h6H,3-5,7H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 310.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 47206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).