[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C19H29N4OS3+ — CID 9490914

IUPAC[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C19H28N4OS3/c1-7-23(8-2)17(25)26-11-14(24)21-16-13(10-20)12-9-18(3,4)22-19(5,6)15(12)27-16/h22H,7-9,11H2,1-6H3,(H,21,24)/p+1
InChIKeySHMMZIFCWVGMIE-UHFFFAOYSA-O
MW425.67 g/mol
LogP3.05
Rot. Bonds5

About [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 9490914) has the molecular formula C19H29N4OS3+ and a molecular weight of 425.67 g/mol. Its IUPAC name is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID9490914
Molecular FormulaC19H29N4OS3+
Molecular Weight425.67 g/mol
Exact Mass425.15
IUPAC Name[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C19H28N4OS3/c1-7-23(8-2)17(25)26-11-14(24)21-16-13(10-20)12-9-18(3,4)22-19(5,6)15(12)27-16/h22H,7-9,11H2,1-6H3,(H,21,24)/p+1
InChIKeySHMMZIFCWVGMIE-UHFFFAOYSA-O
XLogP3.05
TPSA72.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

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Related Compounds

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 18288259
trans-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230457
cis-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230455
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)thiophene-2-carboxamide
CID 6957449
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-(2-methylphenoxy)acetamide
CID 7315835
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769807
4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7163966
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7166801
(3R)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7166818
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-cyclopentylsulfanylacetamide
CID 9342075
ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 8624512

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 9490914) is [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C.
What is the InChIKey of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is SHMMZIFCWVGMIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4OS3/c1-7-23(8-2)17(25)26-11-14(24)21-16-13(10-20)12-9-18(3,4)22-19(5,6)15(12)27-16/h22H,7-9,11H2,1-6H3,(H,21,24)/p+1.
What are the key properties of [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 425.67 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9490914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).