1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea

C25H36N6O3S — CID 142788696

IUPAC1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2CCC)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C25H36N6O3S/c1-3-5-12-30-13-15-31(16-14-30)24(26)20-8-6-9-21(17-20)28-25(32)29-23-11-10-22(35(27,33)34)18-19(23)7-4-2/h6,8-11,17-18,26H,3-5,7,12-16H2,1-2H3,(H2,27,33,34)(H2,28,29,32)/b26-24-
InChIKeyFRSQUGBWUPOQJO-LCUIJRPUSA-N
MW500.67 g/mol
LogP3.67
Rot. Bonds9

About 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea

1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea (PubChem CID 142788696) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea
PubChem CID142788696
Molecular FormulaC25H36N6O3S
Molecular Weight500.67 g/mol
Exact Mass500.26
IUPAC Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2CCC)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C25H36N6O3S/c1-3-5-12-30-13-15-31(16-14-30)24(26)20-8-6-9-21(17-20)28-25(32)29-23-11-10-22(35(27,33)34)18-19(23)7-4-2/h6,8-11,17-18,26H,3-5,7,12-16H2,1-2H3,(H2,27,33,34)(H2,28,29,32)/b26-24-
InChIKeyFRSQUGBWUPOQJO-LCUIJRPUSA-N
XLogP3.67
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea?
The IUPAC name of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea (CID 142788696) is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea is [H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2CCC)c1)N1CCN(CCCC)CC1.
What is the InChIKey of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea?
The InChIKey is FRSQUGBWUPOQJO-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-3-5-12-30-13-15-31(16-14-30)24(26)20-8-6-9-21(17-20)28-25(32)29-23-11-10-22(35(27,33)34)18-19(23)7-4-2/h6,8-11,17-18,26H,3-5,7,12-16H2,1-2H3,(H2,27,33,34)(H2,28,29,32)/b26-24-.
What are the key properties of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea?
1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea has a molecular weight of 500.67 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea is sourced from PubChem (CID 142788696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).