N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide

C13H19N3O3S2 — CID 21467692

IUPACN-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
SMILESCCSc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H19N3O3S2/c1-4-8-6-10(20-5-2)11(21(3,18)19)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyKPQBJMYNVWPJQR-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.18
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide (PubChem CID 21467692) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
PubChem CID21467692
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
SMILESCCSc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H19N3O3S2/c1-4-8-6-10(20-5-2)11(21(3,18)19)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyKPQBJMYNVWPJQR-UHFFFAOYSA-N
XLogP1.18
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide (CID 21467692) is N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide is CCSc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide?
The InChIKey is KPQBJMYNVWPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-4-8-6-10(20-5-2)11(21(3,18)19)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide has a molecular weight of 329.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 21467692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).