N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide

C9H12N2S2 — CID 14302760

IUPACN,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide
SMILESCN(C)C(=S)Cn1ccc(=S)cc1
InChIInChI=1S/C9H12N2S2/c1-10(2)9(13)7-11-5-3-8(12)4-6-11/h3-6H,7H2,1-2H3
InChIKeyJYUDMFKXKMDVOK-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.11
Rot. Bonds2

About N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide

N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide (PubChem CID 14302760) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide
PubChem CID14302760
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC NameN,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide
SMILESCN(C)C(=S)Cn1ccc(=S)cc1
InChIInChI=1S/C9H12N2S2/c1-10(2)9(13)7-11-5-3-8(12)4-6-11/h3-6H,7H2,1-2H3
InChIKeyJYUDMFKXKMDVOK-UHFFFAOYSA-N
XLogP2.11
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide?
The IUPAC name of N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide (CID 14302760) is N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide.
What is the SMILES notation for N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide?
The canonical SMILES for N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide is CN(C)C(=S)Cn1ccc(=S)cc1.
What is the InChIKey of N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide?
The InChIKey is JYUDMFKXKMDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-10(2)9(13)7-11-5-3-8(12)4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide?
N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide has a molecular weight of 212.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-sulfanylidene-1-pyridinyl)ethanethioamide is sourced from PubChem (CID 14302760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).