2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

C16H17ClN2S2 — CID 158347915

IUPAC2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(S)ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C16H17ClN2S2/c1-19(12-4-3-5-14(10-12)21-2)16(18)9-11-8-13(20)6-7-15(11)17/h3-8,10,18,20H,9H2,1-2H3/b18-16-
InChIKeyGRYNVHLUNNYYEM-VLGSPTGOSA-N
MW336.91 g/mol
LogP5.01
Rot. Bonds4

About 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (PubChem CID 158347915) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
PubChem CID158347915
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(S)ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C16H17ClN2S2/c1-19(12-4-3-5-14(10-12)21-2)16(18)9-11-8-13(20)6-7-15(11)17/h3-8,10,18,20H,9H2,1-2H3/b18-16-
InChIKeyGRYNVHLUNNYYEM-VLGSPTGOSA-N
XLogP5.01
TPSA27.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The IUPAC name of 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (CID 158347915) is 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.
What is the SMILES notation for 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The canonical SMILES for 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is [H]/N=C(/Cc1cc(S)ccc1Cl)N(C)c1cccc(SC)c1.
What is the InChIKey of 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The InChIKey is GRYNVHLUNNYYEM-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c1-19(12-4-3-5-14(10-12)21-2)16(18)9-11-8-13(20)6-7-15(11)17/h3-8,10,18,20H,9H2,1-2H3/b18-16-.
What are the key properties of 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide has a molecular weight of 336.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-sulfanylphenyl)-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is sourced from PubChem (CID 158347915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).