1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea

C22H22N4O3S2 — CID 139248537

IUPAC1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N4O3S2/c27-21(24-25-22(30)23-18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)26-31(28,29)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,24,27)(H2,23,25,30)/t20-/m0/s1
InChIKeyXXLIXFLUYHHSFY-FQEVSTJZSA-N
MW454.58 g/mol
LogP2.59
Rot. Bonds7

About 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea

1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea (PubChem CID 139248537) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea
PubChem CID139248537
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N4O3S2/c27-21(24-25-22(30)23-18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)26-31(28,29)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,24,27)(H2,23,25,30)/t20-/m0/s1
InChIKeyXXLIXFLUYHHSFY-FQEVSTJZSA-N
XLogP2.59
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.59
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-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea (CID 139248537) is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea?
The InChIKey is XXLIXFLUYHHSFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c27-21(24-25-22(30)23-18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)26-31(28,29)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,24,27)(H2,23,25,30)/t20-/m0/s1.
What are the key properties of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea?
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea has a molecular weight of 454.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea is sourced from PubChem (CID 139248537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).