sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate

C14H25N2NaS2 — CID 155294708

IUPACsodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate
SMILESC[C@@H]1CN(C(=S)[S-])[C@@H](C)CN1CC1CCCCC1.[Na+]
InChIInChI=1S/C14H26N2S2.Na/c1-11-9-16(14(17)18)12(2)8-15(11)10-13-6-4-3-5-7-13;/h11-13H,3-10H2,1-2H3,(H,17,18);/q;+1/p-1/t11-,12+;/m1./s1
InChIKeyKHZHCEWNFSVTRK-LYCTWNKOSA-M
MW308.49 g/mol
LogP-0.20
Rot. Bonds2

About sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate

sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate (PubChem CID 155294708) has the molecular formula C14H25N2NaS2 and a molecular weight of 308.49 g/mol. Its IUPAC name is sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate
PubChem CID155294708
Molecular FormulaC14H25N2NaS2
Molecular Weight308.49 g/mol
Exact Mass308.14
IUPAC Namesodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate
SMILESC[C@@H]1CN(C(=S)[S-])[C@@H](C)CN1CC1CCCCC1.[Na+]
InChIInChI=1S/C14H26N2S2.Na/c1-11-9-16(14(17)18)12(2)8-15(11)10-13-6-4-3-5-7-13;/h11-13H,3-10H2,1-2H3,(H,17,18);/q;+1/p-1/t11-,12+;/m1./s1
InChIKeyKHZHCEWNFSVTRK-LYCTWNKOSA-M
XLogP-0.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate?
The IUPAC name of sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate (CID 155294708) is sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate.
What is the SMILES notation for sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate?
The canonical SMILES for sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate is C[C@@H]1CN(C(=S)[S-])[C@@H](C)CN1CC1CCCCC1.[Na+].
What is the InChIKey of sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate?
The InChIKey is KHZHCEWNFSVTRK-LYCTWNKOSA-M. The full InChI is InChI=1S/C14H26N2S2.Na/c1-11-9-16(14(17)18)12(2)8-15(11)10-13-6-4-3-5-7-13;/h11-13H,3-10H2,1-2H3,(H,17,18);/q;+1/p-1/t11-,12+;/m1./s1.
What are the key properties of sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate?
sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate has a molecular weight of 308.49 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate is sourced from PubChem (CID 155294708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).