3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione

C12H23NS2 — CID 87424005

IUPAC3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione
SMILESCCCCCC1CSC(=S)N1CC(C)C
InChIInChI=1S/C12H23NS2/c1-4-5-6-7-11-9-15-12(14)13(11)8-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyUUJTWJOOWBSNKE-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.92
Rot. Bonds6

About 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione

3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione (PubChem CID 87424005) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione
PubChem CID87424005
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione
SMILESCCCCCC1CSC(=S)N1CC(C)C
InChIInChI=1S/C12H23NS2/c1-4-5-6-7-11-9-15-12(14)13(11)8-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyUUJTWJOOWBSNKE-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione?
The IUPAC name of 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione (CID 87424005) is 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione.
What is the SMILES notation for 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione?
The canonical SMILES for 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione is CCCCCC1CSC(=S)N1CC(C)C.
What is the InChIKey of 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione?
The InChIKey is UUJTWJOOWBSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-4-5-6-7-11-9-15-12(14)13(11)8-10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione?
3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione has a molecular weight of 245.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-pentyl-1,3-thiazolidine-2-thione is sourced from PubChem (CID 87424005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).