N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide

C15H21N3O3S — CID 10519965

IUPACN-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)CC2C
InChIInChI=1S/C15H21N3O3S/c1-8-5-10-9(2)7-15(3,4)22(20,21)12(10)6-11(8)13(19)18-14(16)17/h5-6,9H,7H2,1-4H3,(H4,16,17,18,19)
InChIKeyKVPDMRAVMLLLSD-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.47
Rot. Bonds1

About N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide

N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide (PubChem CID 10519965) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide
PubChem CID10519965
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)CC2C
InChIInChI=1S/C15H21N3O3S/c1-8-5-10-9(2)7-15(3,4)22(20,21)12(10)6-11(8)13(19)18-14(16)17/h5-6,9H,7H2,1-4H3,(H4,16,17,18,19)
InChIKeyKVPDMRAVMLLLSD-UHFFFAOYSA-N
XLogP1.47
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.47
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)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide (CID 10519965) is N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)CC2C.
What is the InChIKey of N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide?
The InChIKey is KVPDMRAVMLLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-8-5-10-9(2)7-15(3,4)22(20,21)12(10)6-11(8)13(19)18-14(16)17/h5-6,9H,7H2,1-4H3,(H4,16,17,18,19).
What are the key properties of N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide?
N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide is sourced from PubChem (CID 10519965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).