3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile

C8H15N3S2 — CID 130404253

IUPAC3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile
SMILESCSSN1CCN(C#N)CC1(C)C
InChIInChI=1S/C8H15N3S2/c1-8(2)6-10(7-9)4-5-11(8)13-12-3/h4-6H2,1-3H3
InChIKeyYEVOTVFCVGPXIY-UHFFFAOYSA-N
MW217.36 g/mol
LogP1.79
Rot. Bonds2

About 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile

3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile (PubChem CID 130404253) has the molecular formula C8H15N3S2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile
PubChem CID130404253
Molecular FormulaC8H15N3S2
Molecular Weight217.36 g/mol
Exact Mass217.07
IUPAC Name3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile
SMILESCSSN1CCN(C#N)CC1(C)C
InChIInChI=1S/C8H15N3S2/c1-8(2)6-10(7-9)4-5-11(8)13-12-3/h4-6H2,1-3H3
InChIKeyYEVOTVFCVGPXIY-UHFFFAOYSA-N
XLogP1.79
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-di(propan-2-yl)pyrrolidine-1-carbonitrile
CID 170081596
2-azaspiro[4.4]nonane-2-carbonitrile
CID 130516424
2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane
CID 158540539
pyrrolidine-1-carbonitrile;hydrochloride
CID 18454671
2-[1-[(3,3-dimethylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65492809
1-(4-fluoro-2,2,6,6-tetramethylpiperidin-1-yl)peroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile
CID 87529611
1-(1-cyanoethyl)-3-methylpiperidine-3-carboxylic acid
CID 63136599
4-(1-methylpiperidin-4-yl)piperazine-1-carbonitrile
CID 164921964
1-tert-butyl-3-methylpyrrolidine-3-carbonitrile
CID 129119605
4-propan-2-ylsulfanylpiperidine-1-carbonitrile
CID 130905476
4-amino-1-methoxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile
CID 59614599
2,3,3-trimethylazetidine-1-carbonitrile
CID 166799421

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile (CID 130404253) is 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile is CSSN1CCN(C#N)CC1(C)C.
What is the InChIKey of 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile?
The InChIKey is YEVOTVFCVGPXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S2/c1-8(2)6-10(7-9)4-5-11(8)13-12-3/h4-6H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile?
3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile has a molecular weight of 217.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(methyldisulfanyl)piperazine-1-carbonitrile is sourced from PubChem (CID 130404253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).