4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide

C11H17N3S — CID 63881095

IUPAC4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
SMILESCC(C)N(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C11H17N3S/c1-8(2)14(3)7-9-4-5-13-10(6-9)11(12)15/h4-6,8H,7H2,1-3H3,(H2,12,15)
InChIKeyASUHMBSWLIOPQR-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.56
Rot. Bonds4

About 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide

4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 63881095) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
PubChem CID63881095
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
SMILESCC(C)N(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C11H17N3S/c1-8(2)14(3)7-9-4-5-13-10(6-9)11(12)15/h4-6,8H,7H2,1-3H3,(H2,12,15)
InChIKeyASUHMBSWLIOPQR-UHFFFAOYSA-N
XLogP1.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.56
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-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
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-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
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-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide (CID 63881095) is 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide is CC(C)N(C)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is ASUHMBSWLIOPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(2)14(3)7-9-4-5-13-10(6-9)11(12)15/h4-6,8H,7H2,1-3H3,(H2,12,15).
What are the key properties of 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide?
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 223.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).