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

C12H17N3O3S2 — CID 10805301

IUPACN-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H17N3O3S2/c1-4-19-9-5-7(2)8(11(16)15-12(13)14)6-10(9)20(3,17)18/h5-6H,4H2,1-3H3,(H4,13,14,15,16)
InChIKeyZCJPIEUPMZZNJN-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.92
Rot. Bonds4

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

N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10805301) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide
PubChem CID10805301
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC NameN-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H17N3O3S2/c1-4-19-9-5-7(2)8(11(16)15-12(13)14)6-10(9)20(3,17)18/h5-6H,4H2,1-3H3,(H4,13,14,15,16)
InChIKeyZCJPIEUPMZZNJN-UHFFFAOYSA-N
XLogP0.92
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.92
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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Related Compounds

Cariporide
CID 151172
N-(2-Methyl-4,5-bis(methylsulfonyl)benzoyl)guanidine
CID 9799487
Cariporide Mesylate
CID 178019
N-diaminomethylene-2-methyl-4-(4-methylphenyl)-5-methylsulphonylbenzamide
CID 9798264
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 9883661
N-diaminomethylene-2-methyl-4-isopropyl-5-methylsulfonylbenzamide
CID 9904301
(2-Methyl-5-(methyl-sulfonyl)benzoyl)guanidine
CID 9992527
N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 10493081
4-(4-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10501018
N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide
CID 10519965
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylsulfanylbenzamide
CID 10520407
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
CID 10544347

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide (CID 10805301) is N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide is CCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is ZCJPIEUPMZZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-4-19-9-5-7(2)8(11(16)15-12(13)14)6-10(9)20(3,17)18/h5-6H,4H2,1-3H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 315.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10805301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).