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

C12H18N4S — CID 28775051

IUPAC6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)cn2)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-14-11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyACEOTHZMVKWBDH-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.86
Rot. Bonds2

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

6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide (PubChem CID 28775051) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide
PubChem CID28775051
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)cn2)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-14-11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyACEOTHZMVKWBDH-UHFFFAOYSA-N
XLogP0.86
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-propylpiperazin-1-yl)pyridine-3-carbothioamide
CID 24709307
1-(5-bromo-2-pyridinyl)-4-methyl-1,4-diazepane
CID 59292213
6-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carbothioamide
CID 54985856
6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide
CID 106669549
6-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3-carbothioamide
CID 61443099
5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 113320771
2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 86665640
2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide
CID 87943984
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
N'-hydroxy-6-pyrrolidin-1-ylpyridine-3-carboximidamide
CID 74313861
3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide
CID 113269527

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide (CID 28775051) is 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide is CN1CCCN(c2ccc(C(N)=S)cn2)CC1.
What is the InChIKey of 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The InChIKey is ACEOTHZMVKWBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-14-11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17).
What are the key properties of 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 28775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).