1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea

C16H19N5O4S — CID 20872456

IUPAC1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)c1
InChIInChI=1S/C16H19N5O4S/c17-15(18)11-2-1-3-13(10-11)21-16(23)20-12-4-6-14(7-5-12)26(24,25)19-8-9-22/h1-7,10,19,22H,8-9H2,(H3,17,18)(H2,20,21,23)
InChIKeyPKOSKFSOVZSAJM-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.89
Rot. Bonds7

About 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea

1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea (PubChem CID 20872456) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea
PubChem CID20872456
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)c1
InChIInChI=1S/C16H19N5O4S/c17-15(18)11-2-1-3-13(10-11)21-16(23)20-12-4-6-14(7-5-12)26(24,25)19-8-9-22/h1-7,10,19,22H,8-9H2,(H3,17,18)(H2,20,21,23)
InChIKeyPKOSKFSOVZSAJM-UHFFFAOYSA-N
XLogP0.89
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 50.89
H-Bond Donors ≤ 56
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-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea (CID 20872456) is 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea?
The InChIKey is PKOSKFSOVZSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c17-15(18)11-2-1-3-13(10-11)21-16(23)20-12-4-6-14(7-5-12)26(24,25)19-8-9-22/h1-7,10,19,22H,8-9H2,(H3,17,18)(H2,20,21,23).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea has a molecular weight of 377.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[4-(2-hydroxyethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 20872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).