4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)

C₄₁H₄₃N₇O₃S₃ — CID 157303720

About 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)

4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine) (PubChem CID 157303720) has the molecular formula C₄₁H₄₃N₇O₃S₃ and a molecular weight of 778.04 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine).

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)
• PubChem CID: 157303720
• Molecular Formula: C₄₁H₄₃N₇O₃S₃
• Molecular Weight: 778.04 g/mol
• Exact Mass: 777.26
• IUPAC Name: 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)
• SMILES: COc1ccc(Sc2ccc(N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1
• InChI: InChI=1S/2C14H15N3OS.C13H13NOS/c2*1-18-11-4-8-13(9-5-11)19-12-6-2-10(3-7-12)17-14(15)16;1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2*2-9H,1H3,(H4,15,16,17);2-9H,14H2,1H3
• InChIKey: BCEXCIFBVGFCTD-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 182.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.04
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)?

The IUPAC name of 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine) (CID 157303720) is 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine).

What is the SMILES notation for 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)?

The canonical SMILES for 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine) is COc1ccc(Sc2ccc(N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)?

The InChIKey is BCEXCIFBVGFCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N3OS.C13H13NOS/c2*1-18-11-4-8-13(9-5-11)19-12-6-2-10(3-7-12)17-14(15)16;1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2*2-9H,1H3,(H4,15,16,17);2-9H,14H2,1H3.

What are the key properties of 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)?

4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine) has a molecular weight of 778.04 g/mol, XLogP of 8.93, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine) is sourced from PubChem (CID 157303720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157303720 — identifiers, structure, computed properties (public domain)

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