1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

C16H22N4OS — CID 11633403

IUPAC1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1
InChIInChI=1S/C16H22N4OS/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)
InChIKeyOIIJJVOPIJLVAF-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.94
Rot. Bonds5

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

1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11633403) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID11633403
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1
InChIInChI=1S/C16H22N4OS/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)
InChIKeyOIIJJVOPIJLVAF-UHFFFAOYSA-N
XLogP3.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11633403) is 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is OIIJJVOPIJLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21).
What are the key properties of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 318.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11633403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).