1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C14H20N6O3S2 — CID 118765299

IUPAC1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCCCNS(=O)(=O)c1ccc(NC(=O)NCCSc2cn[nH]n2)cc1
InChIInChI=1S/C14H20N6O3S2/c1-2-7-17-25(22,23)12-5-3-11(4-6-12)18-14(21)15-8-9-24-13-10-16-20-19-13/h3-6,10,17H,2,7-9H2,1H3,(H2,15,18,21)(H,16,19,20)
InChIKeyKCQZZLUAEJMBDZ-UHFFFAOYSA-N
MW384.49 g/mol
LogP1.41
Rot. Bonds9

About 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 118765299) has the molecular formula C14H20N6O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID118765299
Molecular FormulaC14H20N6O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Name1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCCCNS(=O)(=O)c1ccc(NC(=O)NCCSc2cn[nH]n2)cc1
InChIInChI=1S/C14H20N6O3S2/c1-2-7-17-25(22,23)12-5-3-11(4-6-12)18-14(21)15-8-9-24-13-10-16-20-19-13/h3-6,10,17H,2,7-9H2,1H3,(H2,15,18,21)(H,16,19,20)
InChIKeyKCQZZLUAEJMBDZ-UHFFFAOYSA-N
XLogP1.41
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 118761759
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 72852947
(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-phenyl-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 99936630
1-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-[4-(propylsulfamoyl)phenyl]urea
CID 118780196
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216
1-[(3-hydroxypiperidin-3-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea
CID 118771640
N-[4-(propylsulfamoyl)phenyl]pentanamide
CID 17321429
2,2,2-trichloro-N-[4-(propylsulfamoyl)phenyl]acetamide
CID 17320825
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
1-[4-(propylsulfamoyl)phenyl]-3-[(2R)-1-pyrazin-2-ylpropan-2-yl]urea
CID 125170085

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 118765299) is 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is CCCNS(=O)(=O)c1ccc(NC(=O)NCCSc2cn[nH]n2)cc1.
What is the InChIKey of 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is KCQZZLUAEJMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S2/c1-2-7-17-25(22,23)12-5-3-11(4-6-12)18-14(21)15-8-9-24-13-10-16-20-19-13/h3-6,10,17H,2,7-9H2,1H3,(H2,15,18,21)(H,16,19,20).
What are the key properties of 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 384.49 g/mol, XLogP of 1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 118765299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).