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

C41H43N7O3S3 — CID 157303720

IUPAC4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)
SMILESCOc1ccc(Sc2ccc(N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1
InChIInChI=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
InChIKeyBCEXCIFBVGFCTD-UHFFFAOYSA-N
MW778.04 g/mol
LogP8.93
Rot. Bonds11

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 Name4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)
PubChem CID157303720
Molecular FormulaC41H43N7O3S3
Molecular Weight778.04 g/mol
Exact Mass777.26
IUPAC Name4-(4-methoxyphenyl)sulfanylaniline;bis(2-[4-(4-methoxyphenyl)sulfanylphenyl]guanidine)
SMILESCOc1ccc(Sc2ccc(N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.COc1ccc(Sc2ccc(N=C(N)N)cc2)cc1
InChIInChI=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
InChIKeyBCEXCIFBVGFCTD-UHFFFAOYSA-N
XLogP8.93
TPSA182.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.04
LogP ≤ 58.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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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).