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

C12H18N4S — CID 113269527

IUPAC3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide
SMILESCN1CCCN(c2cnccc2C(N)=S)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-9-14-4-3-10(11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyBXRFFXMGKMKTQC-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.86
Rot. Bonds2

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

3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide (PubChem CID 113269527) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide
PubChem CID113269527
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide
SMILESCN1CCCN(c2cnccc2C(N)=S)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-9-14-4-3-10(11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyBXRFFXMGKMKTQC-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide (CID 113269527) is 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide is CN1CCCN(c2cnccc2C(N)=S)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide?
The InChIKey is BXRFFXMGKMKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)11-9-14-4-3-10(11)12(13)17/h3-4,9H,2,5-8H2,1H3,(H2,13,17).
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide?
3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-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 3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 113269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).