1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea

C23H32N6O3S — CID 46851984

IUPAC1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-
InChIKeyASUYGKGBWUKVQE-GYHWCHFESA-N
MW472.62 g/mol
LogP2.98
Rot. Bonds8

About 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea

1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea (PubChem CID 46851984) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
PubChem CID46851984
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-
InChIKeyASUYGKGBWUKVQE-GYHWCHFESA-N
XLogP2.98
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.98
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-[4-(methylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea (CID 46851984) is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea is [H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1.
What is the InChIKey of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
The InChIKey is ASUYGKGBWUKVQE-GYHWCHFESA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-.
What are the key properties of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea has a molecular weight of 472.62 g/mol, XLogP of 2.98, 8 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-[4-(methylsulfamoyl)phenyl]urea is sourced from PubChem (CID 46851984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).