1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

C17H22FN3OS — CID 112825232

IUPAC1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1
InChIInChI=1S/C17H22FN3OS/c1-4-5-8-21(3)17(22)20-16-19-11-14(23-16)9-13-7-6-12(2)15(18)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,22)
InChIKeyXEALJVRZPGNYPH-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.45
Rot. Bonds6

About 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 112825232) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
PubChem CID112825232
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1
InChIInChI=1S/C17H22FN3OS/c1-4-5-8-21(3)17(22)20-16-19-11-14(23-16)9-13-7-6-12(2)15(18)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,22)
InChIKeyXEALJVRZPGNYPH-UHFFFAOYSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Benzyl-1,3-thiazol-2-amine
CID 691952
1-Methyl-N-(5-phenylthiazol-2-yl)piperidine-4-carboxamide
CID 131953480
5-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 935229
5-{[4-(Trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
CID 16228111
5-Phenyl-thiazol-2-ylamine
CID 873119
1-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-methyl-3-(4-methylphenyl)propyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 168292953
N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2083675
3-[5-[(4-Fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
CID 3157016
5-benzyl-N-methyl-1,3-thiazol-2-amine
CID 1229694
2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide
CID 16760027
N-(5-Ethylthiazol-2-yl)-2-phenylacetamide
CID 44396065
1-[5-(4-Methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907733

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (CID 112825232) is 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is CCCCN(C)C(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1.
What is the InChIKey of 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is XEALJVRZPGNYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-4-5-8-21(3)17(22)20-16-19-11-14(23-16)9-13-7-6-12(2)15(18)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,22).
What are the key properties of 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 335.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 112825232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).