5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide

C12H18N4S — CID 113320771

IUPAC5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)nc2)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)10-3-4-11(12(13)17)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyQRQUPCHUUNSDKV-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.86
Rot. Bonds2

About 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide

5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide (PubChem CID 113320771) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
PubChem CID113320771
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)nc2)CC1
InChIInChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)10-3-4-11(12(13)17)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,17)
InChIKeyQRQUPCHUUNSDKV-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 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-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

Triapine
CID 9571836
2-Pyridinemethanamine
CID 19509
Pyridine-2-carbothioic acid phenylamide
CID 759327
Pyridine-2-carbothioamide
CID 1549499
1-Pyridin-3-yl-1,4-diazepane
CID 10654891
N,N-dimethylpyridine-2-ethylamine
CID 80554
Thiosemicarbazone H
CID 5494319
N-methyl-1-(pyridin-2-yl)methanamine
CID 88757
2-(Dimethylaminomethyl)-pyridine
CID 252482
2-(Diethylaminomethyl)-pyridine
CID 253822
1-(Pyridin-3-yl)-1,5-diazocane
CID 11499356
N-(2-Pyridylmethyl)piperazine-1-ethylamine
CID 81406

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide (CID 113320771) is 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide is CN1CCCN(c2ccc(C(N)=S)nc2)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The InChIKey is QRQUPCHUUNSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-15-5-2-6-16(8-7-15)10-3-4-11(12(13)17)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,17).
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-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 5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 113320771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).