ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate

C9H13N2S2+ — CID 4745837

IUPACethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
SMILESCCSC(=S)NCc1ccc[nH+]c1
InChIInChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12)/p+1
InChIKeyXMIIVENAJRQNNL-UHFFFAOYSA-O
MW213.35 g/mol
LogP1.63
Rot. Bonds3

About ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate

ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate (PubChem CID 4745837) has the molecular formula C9H13N2S2+ and a molecular weight of 213.35 g/mol. Its IUPAC name is ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
PubChem CID4745837
Molecular FormulaC9H13N2S2+
Molecular Weight213.35 g/mol
Exact Mass213.05
IUPAC Nameethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
SMILESCCSC(=S)NCc1ccc[nH+]c1
InChIInChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12)/p+1
InChIKeyXMIIVENAJRQNNL-UHFFFAOYSA-O
XLogP1.63
TPSA26.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
CID 23548385
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
2-ethoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4739481
N-(pyridin-1-ium-3-ylmethyl)cyclohexanecarboxamide chloride
CID 20787052
2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 3658873
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 132540017
2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064
3-methoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4196663
[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
CID 19910001
N-benzylethanethioamide
CID 3598879
[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 2211802
benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431

Frequently Asked Questions

What is the IUPAC name of ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate?
The IUPAC name of ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate (CID 4745837) is ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate.
What is the SMILES notation for ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate?
The canonical SMILES for ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate is CCSC(=S)NCc1ccc[nH+]c1.
What is the InChIKey of ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate?
The InChIKey is XMIIVENAJRQNNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2S2/c1-2-13-9(12)11-7-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3,(H,11,12)/p+1.
What are the key properties of ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate?
ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate has a molecular weight of 213.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 4745837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).