3,3-dimethyl-1,5-diazocane-2-thione

C8H16N2S — CID 143253901

IUPAC3,3-dimethyl-1,5-diazocane-2-thione
SMILESCC1(C)CNCCCNC1=S
InChIInChI=1S/C8H16N2S/c1-8(2)6-9-4-3-5-10-7(8)11/h9H,3-6H2,1-2H3,(H,10,11)
InChIKeyWWCLXMVMEOKIIU-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.92
Rot. Bonds

About 3,3-dimethyl-1,5-diazocane-2-thione

3,3-dimethyl-1,5-diazocane-2-thione (PubChem CID 143253901) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 3,3-dimethyl-1,5-diazocane-2-thione.

Molecular Properties

Compound Name3,3-dimethyl-1,5-diazocane-2-thione
PubChem CID143253901
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name3,3-dimethyl-1,5-diazocane-2-thione
SMILESCC1(C)CNCCCNC1=S
InChIInChI=1S/C8H16N2S/c1-8(2)6-9-4-3-5-10-7(8)11/h9H,3-6H2,1-2H3,(H,10,11)
InChIKeyWWCLXMVMEOKIIU-UHFFFAOYSA-N
XLogP0.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,4-diazepane-2-thione
CID 59512346
N,N,3-trimethylpiperidin-3-amine
CID 117000006
3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
CID 15795404
CID 175822605
CID 175822605
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
3-(difluoromethyl)-3-methylazepane
CID 105432135
(3S)-3-(difluoromethyl)-3-methylpiperidine
CID 58874293
bis(1,5-diazocane);nickel(2+);dibromide
CID 139057997
3,3-dimethylazocane;methane
CID 144639099

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,5-diazocane-2-thione?
The IUPAC name of 3,3-dimethyl-1,5-diazocane-2-thione (CID 143253901) is 3,3-dimethyl-1,5-diazocane-2-thione.
What is the SMILES notation for 3,3-dimethyl-1,5-diazocane-2-thione?
The canonical SMILES for 3,3-dimethyl-1,5-diazocane-2-thione is CC1(C)CNCCCNC1=S.
What is the InChIKey of 3,3-dimethyl-1,5-diazocane-2-thione?
The InChIKey is WWCLXMVMEOKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-8(2)6-9-4-3-5-10-7(8)11/h9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3,3-dimethyl-1,5-diazocane-2-thione?
3,3-dimethyl-1,5-diazocane-2-thione has a molecular weight of 172.30 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,5-diazocane-2-thione is sourced from PubChem (CID 143253901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).