N,N,1-trimethyl-4H-pyridine-3-carbothioamide

C9H14N2S — CID 89205840

IUPACN,N,1-trimethyl-4H-pyridine-3-carbothioamide
SMILESCN1C=CCC(C(=S)N(C)C)=C1
InChIInChI=1S/C9H14N2S/c1-10(2)9(12)8-5-4-6-11(3)7-8/h4,6-7H,5H2,1-3H3
InChIKeyKLBWXPMUVJARPP-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.61
Rot. Bonds1

About N,N,1-trimethyl-4H-pyridine-3-carbothioamide

N,N,1-trimethyl-4H-pyridine-3-carbothioamide (PubChem CID 89205840) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is N,N,1-trimethyl-4H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4H-pyridine-3-carbothioamide
PubChem CID89205840
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC NameN,N,1-trimethyl-4H-pyridine-3-carbothioamide
SMILESCN1C=CCC(C(=S)N(C)C)=C1
InChIInChI=1S/C9H14N2S/c1-10(2)9(12)8-5-4-6-11(3)7-8/h4,6-7H,5H2,1-3H3
InChIKeyKLBWXPMUVJARPP-UHFFFAOYSA-N
XLogP1.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
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,N,1-trimethyl-4H-pyridine-3-carbothioamide?
The IUPAC name of N,N,1-trimethyl-4H-pyridine-3-carbothioamide (CID 89205840) is N,N,1-trimethyl-4H-pyridine-3-carbothioamide.
What is the SMILES notation for N,N,1-trimethyl-4H-pyridine-3-carbothioamide?
The canonical SMILES for N,N,1-trimethyl-4H-pyridine-3-carbothioamide is CN1C=CCC(C(=S)N(C)C)=C1.
What is the InChIKey of N,N,1-trimethyl-4H-pyridine-3-carbothioamide?
The InChIKey is KLBWXPMUVJARPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-10(2)9(12)8-5-4-6-11(3)7-8/h4,6-7H,5H2,1-3H3.
What are the key properties of N,N,1-trimethyl-4H-pyridine-3-carbothioamide?
N,N,1-trimethyl-4H-pyridine-3-carbothioamide has a molecular weight of 182.29 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4H-pyridine-3-carbothioamide is sourced from PubChem (CID 89205840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).