3-methyl-1-(thian-2-yl)-1,4-diazepane

C11H22N2S — CID 115102102

IUPAC3-methyl-1-(thian-2-yl)-1,4-diazepane
SMILESCC1CN(C2CCCCS2)CCCN1
InChIInChI=1S/C11H22N2S/c1-10-9-13(7-4-6-12-10)11-5-2-3-8-14-11/h10-12H,2-9H2,1H3
InChIKeySVKQFTOYYLCFIR-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.91
Rot. Bonds1

About 3-methyl-1-(thian-2-yl)-1,4-diazepane

3-methyl-1-(thian-2-yl)-1,4-diazepane (PubChem CID 115102102) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-methyl-1-(thian-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(thian-2-yl)-1,4-diazepane
PubChem CID115102102
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-methyl-1-(thian-2-yl)-1,4-diazepane
SMILESCC1CN(C2CCCCS2)CCCN1
InChIInChI=1S/C11H22N2S/c1-10-9-13(7-4-6-12-10)11-5-2-3-8-14-11/h10-12H,2-9H2,1H3
InChIKeySVKQFTOYYLCFIR-UHFFFAOYSA-N
XLogP1.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8aS)-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridine
CID 92983086
1-(2,3-dimethylcyclohexyl)-3-methyl-1,4-diazepane
CID 64942536
(3R)-1-cycloheptyl-3-methylpiperazine
CID 95437868
4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 64943551
3-methyl-1-(4-propylcyclohexyl)-1,4-diazepane
CID 64944435
1-(1-ethylpiperidin-3-yl)-3-methyl-1,4-diazepane
CID 64942661
3-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-1,4-diazepane
CID 103968508
2-methyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridine
CID 15570653
(3S)-3-methyl-1-[(3S)-thian-3-yl]piperazine
CID 124834800
(3R)-3-methyl-1-[(3R)-thian-3-yl]piperazine
CID 96996203
1-cyclopropyl-3-methylpiperazine
CID 64926788
1-(2,6-dimethylcyclohexyl)-3-methylpiperazine
CID 65416353

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thian-2-yl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(thian-2-yl)-1,4-diazepane (CID 115102102) is 3-methyl-1-(thian-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(thian-2-yl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(thian-2-yl)-1,4-diazepane is CC1CN(C2CCCCS2)CCCN1.
What is the InChIKey of 3-methyl-1-(thian-2-yl)-1,4-diazepane?
The InChIKey is SVKQFTOYYLCFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10-9-13(7-4-6-12-10)11-5-2-3-8-14-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-methyl-1-(thian-2-yl)-1,4-diazepane?
3-methyl-1-(thian-2-yl)-1,4-diazepane has a molecular weight of 214.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thian-2-yl)-1,4-diazepane is sourced from PubChem (CID 115102102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).