1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea

C22H21FN4O3S2 — CID 139248538

IUPAC1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FN4O3S2/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-/m0/s1
InChIKeyPUECYIGXAVQWFS-FQEVSTJZSA-N
MW472.57 g/mol
LogP2.73
Rot. Bonds7

About 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 139248538) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID139248538
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC Name1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FN4O3S2/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-/m0/s1
InChIKeyPUECYIGXAVQWFS-FQEVSTJZSA-N
XLogP2.73
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.73
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-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 139248525
1-(2,4-Dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea
CID 4850646
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea
CID 139248524
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 139248526
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-bromophenyl)thiourea
CID 139248527
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
CID 139248528
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
CID 139248529
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea
CID 139248532
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-cyanophenyl)thiourea
CID 139248533
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-benzylthiourea
CID 139248534
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(2-phenylethyl)thiourea
CID 139248535
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-phenylthiourea
CID 139248537

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea (CID 139248538) is 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is PUECYIGXAVQWFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/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-/m0/s1.
What are the key properties of 1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 472.57 g/mol, XLogP of 2.73, 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-(4-fluorophenyl)thiourea is sourced from PubChem (CID 139248538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).