1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

C26H29BrN6S — CID 10369961

About 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (PubChem CID 10369961) has the molecular formula C26H29BrN6S and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
• PubChem CID: 10369961
• Molecular Formula: C26H29BrN6S
• Molecular Weight: 537.53 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
• SMILES: S=C(NCCCc1cnc[nH]1)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
• InChI: InChI=1S/C26H29BrN6S/c27-22-11-12-25(31-16-22)33(18-21-8-3-7-20-6-1-2-10-24(20)21)15-5-14-30-26(34)29-13-4-9-23-17-28-19-32-23/h1-3,6-8,10-12,16-17,19H,4-5,9,13-15,18H2,(H,28,32)(H2,29,30,34)
• InChIKey: DSZPBHJWOKFYBU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?

The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (CID 10369961) is 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?

The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is S=C(NCCCc1cnc[nH]1)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1.

What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?

The InChIKey is DSZPBHJWOKFYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6S/c27-22-11-12-25(31-16-22)33(18-21-8-3-7-20-6-1-2-10-24(20)21)15-5-14-30-26(34)29-13-4-9-23-17-28-19-32-23/h1-3,6-8,10-12,16-17,19H,4-5,9,13-15,18H2,(H,28,32)(H2,29,30,34).

What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?

1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea has a molecular weight of 537.53 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromo-2-pyridinyl)-(naphthalen-1-ylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is sourced from PubChem (CID 10369961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).