2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

C31H31Cl2N5S4 — CID 148582820

IUPAC2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(SSc2ccc(Cl)c(/N=C(\N)N(C)c3cccc(SC)c3)c2)ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C31H31Cl2N5S4/c1-37(21-7-5-9-23(17-21)39-3)30(34)16-20-15-25(11-13-27(20)32)41-42-26-12-14-28(33)29(19-26)36-31(35)38(2)22-8-6-10-24(18-22)40-4/h5-15,17-19,34H,16H2,1-4H3,(H2,35,36)/b34-30-
InChIKeyMZBPHFRIJLQOGK-BVNFUTIRSA-N
MW672.80 g/mol
LogP9.98
Rot. Bonds10

About 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (PubChem CID 148582820) has the molecular formula C31H31Cl2N5S4 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
PubChem CID148582820
Molecular FormulaC31H31Cl2N5S4
Molecular Weight672.80 g/mol
Exact Mass671.08
IUPAC Name2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(SSc2ccc(Cl)c(/N=C(\N)N(C)c3cccc(SC)c3)c2)ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C31H31Cl2N5S4/c1-37(21-7-5-9-23(17-21)39-3)30(34)16-20-15-25(11-13-27(20)32)41-42-26-12-14-28(33)29(19-26)36-31(35)38(2)22-8-6-10-24(18-22)40-4/h5-15,17-19,34H,16H2,1-4H3,(H2,35,36)/b34-30-
InChIKeyMZBPHFRIJLQOGK-BVNFUTIRSA-N
XLogP9.98
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The IUPAC name of 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (CID 148582820) is 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.
What is the SMILES notation for 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The canonical SMILES for 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is [H]/N=C(/Cc1cc(SSc2ccc(Cl)c(/N=C(\N)N(C)c3cccc(SC)c3)c2)ccc1Cl)N(C)c1cccc(SC)c1.
What is the InChIKey of 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The InChIKey is MZBPHFRIJLQOGK-BVNFUTIRSA-N. The full InChI is InChI=1S/C31H31Cl2N5S4/c1-37(21-7-5-9-23(17-21)39-3)30(34)16-20-15-25(11-13-27(20)32)41-42-26-12-14-28(33)29(19-26)36-31(35)38(2)22-8-6-10-24(18-22)40-4/h5-15,17-19,34H,16H2,1-4H3,(H2,35,36)/b34-30-.
What are the key properties of 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide has a molecular weight of 672.80 g/mol, XLogP of 9.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[[amino-(N-methyl-3-methylsulfanylanilino)methylidene]amino]-4-chlorophenyl]disulfanyl]-2-chlorophenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is sourced from PubChem (CID 148582820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).