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

C20H26N4OS — CID 11610391

IUPAC1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCCC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C
InChIInChI=1S/C20H26N4OS/c1-6-7-8-16-11-17(10-9-15(16)4)21-19(25)23-20-22-18(13-26-20)12-24(5)14(2)3/h9-11,13-14H,6,12H2,1-5H3,(H2,21,22,23,25)
InChIKeyWTXQOGRUCDMJJG-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.70
Rot. Bonds5

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

1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11610391) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID11610391
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCCC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C
InChIInChI=1S/C20H26N4OS/c1-6-7-8-16-11-17(10-9-15(16)4)21-19(25)23-20-22-18(13-26-20)12-24(5)14(2)3/h9-11,13-14H,6,12H2,1-5H3,(H2,21,22,23,25)
InChIKeyWTXQOGRUCDMJJG-UHFFFAOYSA-N
XLogP4.70
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11610391) is 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is CCC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C.
What is the InChIKey of 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is WTXQOGRUCDMJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-6-7-8-16-11-17(10-9-15(16)4)21-19(25)23-20-22-18(13-26-20)12-24(5)14(2)3/h9-11,13-14H,6,12H2,1-5H3,(H2,21,22,23,25).
What are the key properties of 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 370.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11610391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).