2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide

C14H20N4OS — CID 102889091

IUPAC2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCCN(C)C(=O)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H20N4OS/c1-9-7-11(13(14(15)20)10(2)16-9)18-6-4-5-17(3)12(19)8-18/h7H,4-6,8H2,1-3H3,(H2,15,20)
InChIKeyHMWNTUVYASJEKS-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.00
Rot. Bonds2

About 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide

2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide (PubChem CID 102889091) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
PubChem CID102889091
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCCN(C)C(=O)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H20N4OS/c1-9-7-11(13(14(15)20)10(2)16-9)18-6-4-5-17(3)12(19)8-18/h7H,4-6,8H2,1-3H3,(H2,15,20)
InChIKeyHMWNTUVYASJEKS-UHFFFAOYSA-N
XLogP1.00
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
CID 81054010
2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide
CID 81054283
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889113
4-(6-amino-2-methylquinolin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888389
4-(4-hydroxypiperidin-1-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81060329
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81115324
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81060692
2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
CID 81035294
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
CID 112625491

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide (CID 102889091) is 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide is Cc1cc(N2CCCN(C)C(=O)C2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The InChIKey is HMWNTUVYASJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9-7-11(13(14(15)20)10(2)16-9)18-6-4-5-17(3)12(19)8-18/h7H,4-6,8H2,1-3H3,(H2,15,20).
What are the key properties of 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 102889091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).