N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide

C12H15N3O3S — CID 10493081

IUPACN-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2
InChIInChI=1S/C12H15N3O3S/c1-7-5-8-3-2-4-19(17,18)10(8)6-9(7)11(16)15-12(13)14/h5-6H,2-4H2,1H3,(H4,13,14,15,16)
InChIKeyXQCNJKYSAMEHQK-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.13
Rot. Bonds1

About N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide

N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide (PubChem CID 10493081) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
PubChem CID10493081
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2
InChIInChI=1S/C12H15N3O3S/c1-7-5-8-3-2-4-19(17,18)10(8)6-9(7)11(16)15-12(13)14/h5-6H,2-4H2,1H3,(H4,13,14,15,16)
InChIKeyXQCNJKYSAMEHQK-UHFFFAOYSA-N
XLogP0.13
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide (CID 10493081) is N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2.
What is the InChIKey of N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The InChIKey is XQCNJKYSAMEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-5-8-3-2-4-19(17,18)10(8)6-9(7)11(16)15-12(13)14/h5-6H,2-4H2,1H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 10493081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).