N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide

C12H13N3O4S — CID 10782760

IUPACN-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2=O
InChIInChI=1S/C12H13N3O4S/c1-6-4-8-9(16)2-3-20(18,19)10(8)5-7(6)11(17)15-12(13)14/h4-5H,2-3H2,1H3,(H4,13,14,15,17)
InChIKeyDEMCMQJLZKGEPJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.23
Rot. Bonds1

About N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide

N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide (PubChem CID 10782760) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
PubChem CID10782760
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2=O
InChIInChI=1S/C12H13N3O4S/c1-6-4-8-9(16)2-3-20(18,19)10(8)5-7(6)11(17)15-12(13)14/h4-5H,2-3H2,1H3,(H4,13,14,15,17)
InChIKeyDEMCMQJLZKGEPJ-UHFFFAOYSA-N
XLogP-0.23
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.23
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)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide (CID 10782760) is N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2=O.
What is the InChIKey of N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide?
The InChIKey is DEMCMQJLZKGEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-6-4-8-9(16)2-3-20(18,19)10(8)5-7(6)11(17)15-12(13)14/h4-5H,2-3H2,1H3,(H4,13,14,15,17).
What are the key properties of N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide?
N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide has a molecular weight of 295.32 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide is sourced from PubChem (CID 10782760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).