N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide

C13H19N3O3S2 — CID 10544347

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
SMILESCc1cc(SC(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H19N3O3S2/c1-7(2)20-10-5-8(3)9(12(17)16-13(14)15)6-11(10)21(4,18)19/h5-7H,1-4H3,(H4,14,15,16,17)
InChIKeyMIECOOYWNOAOBY-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.31
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide (PubChem CID 10544347) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
PubChem CID10544347
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
SMILESCc1cc(SC(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H19N3O3S2/c1-7(2)20-10-5-8(3)9(12(17)16-13(14)15)6-11(10)21(4,18)19/h5-7H,1-4H3,(H4,14,15,16,17)
InChIKeyMIECOOYWNOAOBY-UHFFFAOYSA-N
XLogP1.31
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.31
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-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide (CID 10544347) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide is Cc1cc(SC(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide?
The InChIKey is MIECOOYWNOAOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-7(2)20-10-5-8(3)9(12(17)16-13(14)15)6-11(10)21(4,18)19/h5-7H,1-4H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide has a molecular weight of 329.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 10544347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).