N-methyl-1,4-dihydropyridine-3-carbothioamide

C7H10N2S — CID 166719224

IUPACN-methyl-1,4-dihydropyridine-3-carbothioamide
SMILESCNC(=S)C1=CNC=CC1
InChIInChI=1S/C7H10N2S/c1-8-7(10)6-3-2-4-9-5-6/h2,4-5,9H,3H2,1H3,(H,8,10)
InChIKeyPCVRJNUVTOZWKK-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.92
Rot. Bonds1

About N-methyl-1,4-dihydropyridine-3-carbothioamide

N-methyl-1,4-dihydropyridine-3-carbothioamide (PubChem CID 166719224) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is N-methyl-1,4-dihydropyridine-3-carbothioamide.

Molecular Properties

Compound NameN-methyl-1,4-dihydropyridine-3-carbothioamide
PubChem CID166719224
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC NameN-methyl-1,4-dihydropyridine-3-carbothioamide
SMILESCNC(=S)C1=CNC=CC1
InChIInChI=1S/C7H10N2S/c1-8-7(10)6-3-2-4-9-5-6/h2,4-5,9H,3H2,1H3,(H,8,10)
InChIKeyPCVRJNUVTOZWKK-UHFFFAOYSA-N
XLogP0.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1,4-dihydropyridine-3-carbothioamide?
The IUPAC name of N-methyl-1,4-dihydropyridine-3-carbothioamide (CID 166719224) is N-methyl-1,4-dihydropyridine-3-carbothioamide.
What is the SMILES notation for N-methyl-1,4-dihydropyridine-3-carbothioamide?
The canonical SMILES for N-methyl-1,4-dihydropyridine-3-carbothioamide is CNC(=S)C1=CNC=CC1.
What is the InChIKey of N-methyl-1,4-dihydropyridine-3-carbothioamide?
The InChIKey is PCVRJNUVTOZWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-8-7(10)6-3-2-4-9-5-6/h2,4-5,9H,3H2,1H3,(H,8,10).
What are the key properties of N-methyl-1,4-dihydropyridine-3-carbothioamide?
N-methyl-1,4-dihydropyridine-3-carbothioamide has a molecular weight of 154.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,4-dihydropyridine-3-carbothioamide is sourced from PubChem (CID 166719224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).