1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea

C13H17N3O3S — CID 17459150

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H17N3O3S/c1-4-9-14-13(17)15-10-11-7-5-6-8-12(11)20(18,19)16(2)3/h1,5-8H,9-10H2,2-3H3,(H2,14,15,17)
InChIKeySIQRKBIFSDYOIB-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.37
Rot. Bonds5

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea (PubChem CID 17459150) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
PubChem CID17459150
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H17N3O3S/c1-4-9-14-13(17)15-10-11-7-5-6-8-12(11)20(18,19)16(2)3/h1,5-8H,9-10H2,2-3H3,(H2,14,15,17)
InChIKeySIQRKBIFSDYOIB-UHFFFAOYSA-N
XLogP0.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
2-(benzylcarbamoylamino)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 24614024
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 41266673
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-methylbut-2-enamide
CID 47143995
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 41267217
cis-(1S,2R)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 26247678
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 38204679
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55793643
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1S)-1-(2-fluorophenyl)ethyl]urea
CID 30271369

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea (CID 17459150) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea is C#CCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea?
The InChIKey is SIQRKBIFSDYOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-9-14-13(17)15-10-11-7-5-6-8-12(11)20(18,19)16(2)3/h1,5-8H,9-10H2,2-3H3,(H2,14,15,17).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea has a molecular weight of 295.36 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea is sourced from PubChem (CID 17459150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).