1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

C21H20BrN5O2S2 — CID 34257634

About 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 34257634) has the molecular formula C21H20BrN5O2S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
• PubChem CID: 34257634
• Molecular Formula: C21H20BrN5O2S2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.02
• IUPAC Name: 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
• SMILES: O=S1(=O)CC[C@H](NC(=S)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1
• InChI: InChI=1S/C21H20BrN5O2S2/c22-17-8-6-15(7-9-17)20-16(13-27(26-20)19-4-2-1-3-5-19)12-23-25-21(30)24-18-10-11-31(28,29)14-18/h1-9,12-13,18H,10-11,14H2,(H2,24,25,30)/b23-12-/t18-/m0/s1
• InChIKey: JKTNQNIHCRETMT-NVIPHDJISA-N
• XLogP: 3.29
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?

The IUPAC name of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 34257634) is 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

What is the SMILES notation for 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?

The canonical SMILES for 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is O=S1(=O)CC[C@H](NC(=S)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1.

What is the InChIKey of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?

The InChIKey is JKTNQNIHCRETMT-NVIPHDJISA-N. The full InChI is InChI=1S/C21H20BrN5O2S2/c22-17-8-6-15(7-9-17)20-16(13-27(26-20)19-4-2-1-3-5-19)12-23-25-21(30)24-18-10-11-31(28,29)14-18/h1-9,12-13,18H,10-11,14H2,(H2,24,25,30)/b23-12-/t18-/m0/s1.

What are the key properties of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?

1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 518.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 34257634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).