[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid

C12H15N3O3S2 — CID 21238993

IUPAC[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid
SMILESCCOC(=O)c1cc(C(=O)NNC(=S)S)c(C)nc1C
InChIInChI=1S/C12H15N3O3S2/c1-4-18-11(17)9-5-8(6(2)13-7(9)3)10(16)14-15-12(19)20/h5H,4H2,1-3H3,(H,14,16)(H2,15,19,20)
InChIKeyHUIIUKOKPKHBSU-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.32
Rot. Bonds3

About [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid

[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid (PubChem CID 21238993) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid.

Molecular Properties

Compound Name[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid
PubChem CID21238993
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid
SMILESCCOC(=O)c1cc(C(=O)NNC(=S)S)c(C)nc1C
InChIInChI=1S/C12H15N3O3S2/c1-4-18-11(17)9-5-8(6(2)13-7(9)3)10(16)14-15-12(19)20/h5H,4H2,1-3H3,(H,14,16)(H2,15,19,20)
InChIKeyHUIIUKOKPKHBSU-UHFFFAOYSA-N
XLogP1.32
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
ethyl 5-(diethylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
CID 746246
ethyl 8-fluoro-2-methylquinoline-3-carboxylate
CID 86767447
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960
ethyl N-[(6-chloro-2-methylquinoline-3-carbonyl)amino]carbamate
CID 36943257
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
ethyl 2,6-dimethyl-5-[(2-methylindolizine-3-carbonyl)amino]pyridine-3-carboxylate
CID 23794192
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
ethyl 5-(furan-2-ylmethylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
CID 2360945
ethyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490277

Frequently Asked Questions

What is the IUPAC name of [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid?
The IUPAC name of [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid (CID 21238993) is [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid.
What is the SMILES notation for [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid?
The canonical SMILES for [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid is CCOC(=O)c1cc(C(=O)NNC(=S)S)c(C)nc1C.
What is the InChIKey of [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid?
The InChIKey is HUIIUKOKPKHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-4-18-11(17)9-5-8(6(2)13-7(9)3)10(16)14-15-12(19)20/h5H,4H2,1-3H3,(H,14,16)(H2,15,19,20).
What are the key properties of [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid?
[(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid has a molecular weight of 313.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethoxycarbonyl-2,6-dimethylpyridine-3-carbonyl)amino]carbamodithioic acid is sourced from PubChem (CID 21238993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).