1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

C29H23N5O3S — CID 99129536

About 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (PubChem CID 99129536) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
• PubChem CID: 99129536
• Molecular Formula: C29H23N5O3S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)c1
• InChI: InChI=1S/C29H23N5O3S/c35-27-19-26(38-25-13-7-12-23(18-25)31-29(37)30-20-8-3-1-4-9-20)28(36)34(27)24-16-14-22(15-17-24)33-32-21-10-5-2-6-11-21/h1-18,26H,19H2,(H2,30,31,37)/b33-32+/t26-/m1/s1
• InChIKey: INOQEQRDGUIJPF-XKHIVHIHSA-N
• XLogP: 7.17
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?

The IUPAC name of 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (CID 99129536) is 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.

What is the SMILES notation for 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?

The canonical SMILES for 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)c1.

What is the InChIKey of 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?

The InChIKey is INOQEQRDGUIJPF-XKHIVHIHSA-N. The full InChI is InChI=1S/C29H23N5O3S/c35-27-19-26(38-25-13-7-12-23(18-25)31-29(37)30-20-8-3-1-4-9-20)28(36)34(27)24-16-14-22(15-17-24)33-32-21-10-5-2-6-11-21/h1-18,26H,19H2,(H2,30,31,37)/b33-32+/t26-/m1/s1.

What are the key properties of 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?

1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea has a molecular weight of 521.60 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 99129536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).