1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea

C23H24N4O3S2 — CID 139248529

IUPAC1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-17-12-14-19(15-13-17)24-23(31)26-25-22(28)21(16-18-8-4-2-5-9-18)27-32(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyRALXYNKPTWOLLC-OAQYLSRUSA-N
MW468.60 g/mol
LogP2.90
Rot. Bonds7

About 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 139248529) 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-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID139248529
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-17-12-14-19(15-13-17)24-23(31)26-25-22(28)21(16-18-8-4-2-5-9-18)27-32(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyRALXYNKPTWOLLC-OAQYLSRUSA-N
XLogP2.90
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.90
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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Related Compounds

1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
CID 139248541
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea (CID 139248529) is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is RALXYNKPTWOLLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-17-12-14-19(15-13-17)24-23(31)26-25-22(28)21(16-18-8-4-2-5-9-18)27-32(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1.
What are the key properties of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea?
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 468.60 g/mol, XLogP of 2.90, 7 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 139248529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).