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

C23H21N5O3S2 — CID 139248533

IUPAC1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N5O3S2/c24-16-18-11-13-19(14-12-18)25-23(32)27-26-22(29)21(15-17-7-3-1-4-8-17)28-33(30,31)20-9-5-2-6-10-20/h1-14,21,28H,15H2,(H,26,29)(H2,25,27,32)/t21-/m1/s1
InChIKeyXLYPHFDYMBLXES-OAQYLSRUSA-N
MW479.59 g/mol
LogP2.47
Rot. Bonds7

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

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea (PubChem CID 139248533) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea
PubChem CID139248533
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21N5O3S2/c24-16-18-11-13-19(14-12-18)25-23(32)27-26-22(29)21(15-17-7-3-1-4-8-17)28-33(30,31)20-9-5-2-6-10-20/h1-14,21,28H,15H2,(H,26,29)(H2,25,27,32)/t21-/m1/s1
InChIKeyXLYPHFDYMBLXES-OAQYLSRUSA-N
XLogP2.47
TPSA123.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(4-cyanophenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea (CID 139248533) is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea is N#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-cyanophenyl)thiourea?
The InChIKey is XLYPHFDYMBLXES-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c24-16-18-11-13-19(14-12-18)25-23(32)27-26-22(29)21(15-17-7-3-1-4-8-17)28-33(30,31)20-9-5-2-6-10-20/h1-14,21,28H,15H2,(H,26,29)(H2,25,27,32)/t21-/m1/s1.
What are the key properties of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea?
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea has a molecular weight of 479.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea is sourced from PubChem (CID 139248533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).