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

C13H17N3O3S — CID 10756296

IUPACN-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2C
InChIInChI=1S/C13H17N3O3S/c1-7-3-4-20(18,19)11-6-10(8(2)5-9(7)11)12(17)16-13(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyUUGQCUUMEFOYSY-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.69
Rot. Bonds1

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

N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide (PubChem CID 10756296) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
PubChem CID10756296
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2C
InChIInChI=1S/C13H17N3O3S/c1-7-3-4-20(18,19)11-6-10(8(2)5-9(7)11)12(17)16-13(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyUUGQCUUMEFOYSY-UHFFFAOYSA-N
XLogP0.69
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.69
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)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide (CID 10756296) is N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC2C.
What is the InChIKey of N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
The InChIKey is UUGQCUUMEFOYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-3-4-20(18,19)11-6-10(8(2)5-9(7)11)12(17)16-13(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide?
N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 10756296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).