methyl(2-pyridin-2-ylethyl)carbamodithioic acid

C9H12N2S2 — CID 88510653

IUPACmethyl(2-pyridin-2-ylethyl)carbamodithioic acid
SMILESCN(CCc1ccccn1)C(=S)S
InChIInChI=1S/C9H12N2S2/c1-11(9(12)13)7-5-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,12,13)
InChIKeyIYYLXCDLSIHNTG-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.77
Rot. Bonds3

About methyl(2-pyridin-2-ylethyl)carbamodithioic acid

methyl(2-pyridin-2-ylethyl)carbamodithioic acid (PubChem CID 88510653) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is methyl(2-pyridin-2-ylethyl)carbamodithioic acid.

Molecular Properties

Compound Namemethyl(2-pyridin-2-ylethyl)carbamodithioic acid
PubChem CID88510653
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Namemethyl(2-pyridin-2-ylethyl)carbamodithioic acid
SMILESCN(CCc1ccccn1)C(=S)S
InChIInChI=1S/C9H12N2S2/c1-11(9(12)13)7-5-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,12,13)
InChIKeyIYYLXCDLSIHNTG-UHFFFAOYSA-N
XLogP1.77
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172839
ethane;N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172838
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
2-bromo-N,2-dimethyl-N-(2-pyridin-2-ylethyl)propanamide
CID 116816951
N-methyl-2-pyridin-2-yl-N-trimethylsilylethanamine
CID 91709658
3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
CID 60915227
dichlorocopper;1-methyl-1-(2-pyridin-2-ylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910564
N-methyl-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 21307320
copper 1-methyl-1-(2-pyridin-2-ylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910226
3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
CID 17371348

Frequently Asked Questions

What is the IUPAC name of methyl(2-pyridin-2-ylethyl)carbamodithioic acid?
The IUPAC name of methyl(2-pyridin-2-ylethyl)carbamodithioic acid (CID 88510653) is methyl(2-pyridin-2-ylethyl)carbamodithioic acid.
What is the SMILES notation for methyl(2-pyridin-2-ylethyl)carbamodithioic acid?
The canonical SMILES for methyl(2-pyridin-2-ylethyl)carbamodithioic acid is CN(CCc1ccccn1)C(=S)S.
What is the InChIKey of methyl(2-pyridin-2-ylethyl)carbamodithioic acid?
The InChIKey is IYYLXCDLSIHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-11(9(12)13)7-5-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,12,13).
What are the key properties of methyl(2-pyridin-2-ylethyl)carbamodithioic acid?
methyl(2-pyridin-2-ylethyl)carbamodithioic acid has a molecular weight of 212.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(2-pyridin-2-ylethyl)carbamodithioic acid is sourced from PubChem (CID 88510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).