4-[(dimethylamino)methyl]pyridine-2-carbothioamide

C9H13N3S — CID 63882857

IUPAC4-[(dimethylamino)methyl]pyridine-2-carbothioamide
SMILESCN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H13N3S/c1-12(2)6-7-3-4-11-8(5-7)9(10)13/h3-5H,6H2,1-2H3,(H2,10,13)
InChIKeyORLGXGNKHQUUEV-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.78
Rot. Bonds3

About 4-[(dimethylamino)methyl]pyridine-2-carbothioamide

4-[(dimethylamino)methyl]pyridine-2-carbothioamide (PubChem CID 63882857) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]pyridine-2-carbothioamide
PubChem CID63882857
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name4-[(dimethylamino)methyl]pyridine-2-carbothioamide
SMILESCN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C9H13N3S/c1-12(2)6-7-3-4-11-8(5-7)9(10)13/h3-5H,6H2,1-2H3,(H2,10,13)
InChIKeyORLGXGNKHQUUEV-UHFFFAOYSA-N
XLogP0.78
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[(dimethylamino)methyl]pyridine-2-carboximidamide
CID 63880470
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(dimethylamino)methyl]pyridine-2-carbothioamide (CID 63882857) is 4-[(dimethylamino)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(dimethylamino)methyl]pyridine-2-carbothioamide is CN(C)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]pyridine-2-carbothioamide?
The InChIKey is ORLGXGNKHQUUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-12(2)6-7-3-4-11-8(5-7)9(10)13/h3-5H,6H2,1-2H3,(H2,10,13).
What are the key properties of 4-[(dimethylamino)methyl]pyridine-2-carbothioamide?
4-[(dimethylamino)methyl]pyridine-2-carbothioamide has a molecular weight of 195.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).