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

C22H21BrN4O3S2 — CID 139248527

IUPAC1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m1/s1
InChIKeyGZXQTENNRUFYCG-HXUWFJFHSA-N
MW533.47 g/mol
LogP3.36
Rot. Bonds7

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

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea (PubChem CID 139248527) has the molecular formula C22H21BrN4O3S2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea
PubChem CID139248527
Molecular FormulaC22H21BrN4O3S2
Molecular Weight533.47 g/mol
Exact Mass532.02
IUPAC Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m1/s1
InChIKeyGZXQTENNRUFYCG-HXUWFJFHSA-N
XLogP3.36
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 53.36
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-(4-bromophenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea (CID 139248527) is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea?
The InChIKey is GZXQTENNRUFYCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21BrN4O3S2/c23-17-11-13-18(14-12-17)24-22(31)26-25-21(28)20(15-16-7-3-1-4-8-16)27-32(29,30)19-9-5-2-6-10-19/h1-14,20,27H,15H2,(H,25,28)(H2,24,26,31)/t20-/m1/s1.
What are the key properties of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea?
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea has a molecular weight of 533.47 g/mol, XLogP of 3.36, 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-bromophenyl)thiourea is sourced from PubChem (CID 139248527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).