3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione

C12H23NS2 — CID 504549

IUPAC3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione
SMILESCC(C)CC(CC(C)C)N1CCSC1=S
InChIInChI=1S/C12H23NS2/c1-9(2)7-11(8-10(3)4)13-5-6-15-12(13)14/h9-11H,5-8H2,1-4H3
InChIKeyVJJNSEOYHNCDLI-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.78
Rot. Bonds5

About 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione

3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione (PubChem CID 504549) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione
PubChem CID504549
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione
SMILESCC(C)CC(CC(C)C)N1CCSC1=S
InChIInChI=1S/C12H23NS2/c1-9(2)7-11(8-10(3)4)13-5-6-15-12(13)14/h9-11H,5-8H2,1-4H3
InChIKeyVJJNSEOYHNCDLI-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione with MolForge

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Related Compounds

2-Thiazolidinethione, 3-(2-ethylbutyl)-
CID 350683
3,4,5-Triethyl-1,3-thiazolidine-2-thione
CID 21324724
3-(6-Methylheptyl)-1,3-thiazolidine-2-thione
CID 21324741
3-(2-Methylhexan-2-yl)-1,3-thiazolidine-2-thione
CID 21324790
3-(2-Methylpentan-2-yl)-1,3-thiazolidine-2-thione
CID 21324798
3-(4-Methylpentyl)-1,3-thiazolidine-2-thione
CID 21324815
(4S)-3,4-diisobutyl-1,3-thiazolidin-2-thione
CID 22951238
2-(Methylsulfanylmethyl)-1,5-di(propan-2-yl)pyrrolidine
CID 58778902
3-(3-Ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione
CID 87424004
3-(2-Methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione
CID 87424005
3-Hexan-2-yl-1,3-thiazolidine-2-thione
CID 88743645
3-(5-Methylhexyl)-1,3-thiazolidine-2-thione
CID 88784785

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione?
The IUPAC name of 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione (CID 504549) is 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione is CC(C)CC(CC(C)C)N1CCSC1=S.
What is the InChIKey of 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione?
The InChIKey is VJJNSEOYHNCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-9(2)7-11(8-10(3)4)13-5-6-15-12(13)14/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione?
3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione has a molecular weight of 245.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylheptan-4-yl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 504549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).