N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide

C11H15N3O3S2 — CID 10590419

IUPACN-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide
SMILESCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C11H15N3O3S2/c1-6-4-8(18-2)9(19(3,16)17)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
InChIKeyGVLUXMDSOLPHPV-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.53
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide (PubChem CID 10590419) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide
PubChem CID10590419
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC NameN-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide
SMILESCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C11H15N3O3S2/c1-6-4-8(18-2)9(19(3,16)17)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
InChIKeyGVLUXMDSOLPHPV-UHFFFAOYSA-N
XLogP0.53
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.53
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-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide (CID 10590419) is N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide is CSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide?
The InChIKey is GVLUXMDSOLPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-6-4-8(18-2)9(19(3,16)17)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide has a molecular weight of 301.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-methylsulfanyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10590419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).