1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea

C23H24N4O3S2 — CID 139248534

IUPAC1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea
SMILESO=C(NNC(=S)NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O3S2/c28-22(25-26-23(31)24-17-19-12-6-2-7-13-19)21(16-18-10-4-1-5-11-18)27-32(29,30)20-14-8-3-9-15-20/h1-15,21,27H,16-17H2,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyTXUYIVKJXWJRPG-OAQYLSRUSA-N
MW468.60 g/mol
LogP2.27
Rot. Bonds8

About 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea (PubChem CID 139248534) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea
PubChem CID139248534
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea
SMILESO=C(NNC(=S)NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O3S2/c28-22(25-26-23(31)24-17-19-12-6-2-7-13-19)21(16-18-10-4-1-5-11-18)27-32(29,30)20-14-8-3-9-15-20/h1-15,21,27H,16-17H2,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyTXUYIVKJXWJRPG-OAQYLSRUSA-N
XLogP2.27
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea?
The IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea (CID 139248534) is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea?
The canonical SMILES for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea is O=C(NNC(=S)NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea?
The InChIKey is TXUYIVKJXWJRPG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c28-22(25-26-23(31)24-17-19-12-6-2-7-13-19)21(16-18-10-4-1-5-11-18)27-32(29,30)20-14-8-3-9-15-20/h1-15,21,27H,16-17H2,(H,25,28)(H2,24,26,31)/t21-/m1/s1.
What are the key properties of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea?
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea has a molecular weight of 468.60 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea is sourced from PubChem (CID 139248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).