1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

C17H20N4O3S2 — CID 175619592

IUPAC1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESC#CC(C)(c1ccc(C)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C17H20N4O3S2/c1-4-17(3,13-7-5-12(2)6-8-13)14-11-25-16(20-14)21-15(22)19-9-10-26(18,23)24/h1,5-8,11H,9-10H2,2-3H3,(H2,18,23,24)(H2,19,20,21,22)
InChIKeyZNAFEHJNEQXKBT-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.80
Rot. Bonds6

About 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (PubChem CID 175619592) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
PubChem CID175619592
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESC#CC(C)(c1ccc(C)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C17H20N4O3S2/c1-4-17(3,13-7-5-12(2)6-8-13)14-11-25-16(20-14)21-15(22)19-9-10-26(18,23)24/h1,5-8,11H,9-10H2,2-3H3,(H2,18,23,24)(H2,19,20,21,22)
InChIKeyZNAFEHJNEQXKBT-UHFFFAOYSA-N
XLogP1.80
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (CID 175619592) is 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.
What is the SMILES notation for 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is C#CC(C)(c1ccc(C)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1.
What is the InChIKey of 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The InChIKey is ZNAFEHJNEQXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-4-17(3,13-7-5-12(2)6-8-13)14-11-25-16(20-14)21-15(22)19-9-10-26(18,23)24/h1,5-8,11H,9-10H2,2-3H3,(H2,18,23,24)(H2,19,20,21,22).
What are the key properties of 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea has a molecular weight of 392.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 175619592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).