1-(thian-3-yl)-1,4-diazepane

C10H20N2S — CID 62873473

IUPAC1-(thian-3-yl)-1,4-diazepane
SMILESC1CSCC(N2CCCNCC2)C1
InChIInChI=1S/C10H20N2S/c1-3-10(9-13-8-1)12-6-2-4-11-5-7-12/h10-11H,1-9H2
InChIKeyQFBRIYFKMCQDJL-UHFFFAOYSA-N
MW200.35 g/mol
LogP1.18
Rot. Bonds1

About 1-(thian-3-yl)-1,4-diazepane

1-(thian-3-yl)-1,4-diazepane (PubChem CID 62873473) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-(thian-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(thian-3-yl)-1,4-diazepane
PubChem CID62873473
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name1-(thian-3-yl)-1,4-diazepane
SMILESC1CSCC(N2CCCNCC2)C1
InChIInChI=1S/C10H20N2S/c1-3-10(9-13-8-1)12-6-2-4-11-5-7-12/h10-11H,1-9H2
InChIKeyQFBRIYFKMCQDJL-UHFFFAOYSA-N
XLogP1.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(thian-3-yl)-1,4-diazepane 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

1-[(3R)-thiolan-3-yl]-1,4-diazepane
CID 93464550
1-(thietan-3-yl)-1,4-diazepane
CID 83874149
1-piperidin-4-yl-1,4-diazepane
CID 53414008
(3S)-3-methyl-1-[(3S)-thian-3-yl]piperazine
CID 124834800
(3R)-3-methyl-1-[(3R)-thian-3-yl]piperazine
CID 96996203
1-(thian-3-yl)piperidin-4-ol
CID 83831949
1-(thian-3-yl)piperidin-4-amine
CID 62873303
1,4-diazabicyclo[6.2.0]decane
CID 118210284
1,2,3,4,6,7,8,9,10,10a-decahydropyrazino[1,2-a][1,4]diazepine
CID 83670813
[1-(thian-3-yl)piperidin-4-yl]methanamine
CID 62873474
1-(thian-3-yl)piperidin-3-ol
CID 83831950
1-cyclopentylpiperazine;ethane
CID 143559542

Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-yl)-1,4-diazepane?
The IUPAC name of 1-(thian-3-yl)-1,4-diazepane (CID 62873473) is 1-(thian-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(thian-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(thian-3-yl)-1,4-diazepane is C1CSCC(N2CCCNCC2)C1.
What is the InChIKey of 1-(thian-3-yl)-1,4-diazepane?
The InChIKey is QFBRIYFKMCQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-3-10(9-13-8-1)12-6-2-4-11-5-7-12/h10-11H,1-9H2.
What are the key properties of 1-(thian-3-yl)-1,4-diazepane?
1-(thian-3-yl)-1,4-diazepane has a molecular weight of 200.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-yl)-1,4-diazepane is sourced from PubChem (CID 62873473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).