(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate

C8H14N2OS2 — CID 5138290

IUPAC(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
SMILESNC(=S)SCCC(=O)N1CCCC1
InChIInChI=1S/C8H14N2OS2/c9-8(12)13-6-3-7(11)10-4-1-2-5-10/h1-6H2,(H2,9,12)
InChIKeyLDDFNYQKLVMBTD-UHFFFAOYSA-N
MW218.35 g/mol
LogP0.98
Rot. Bonds3

About (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate

(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate (PubChem CID 5138290) has the molecular formula C8H14N2OS2 and a molecular weight of 218.35 g/mol. Its IUPAC name is (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
PubChem CID5138290
Molecular FormulaC8H14N2OS2
Molecular Weight218.35 g/mol
Exact Mass218.05
IUPAC Name(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
SMILESNC(=S)SCCC(=O)N1CCCC1
InChIInChI=1S/C8H14N2OS2/c9-8(12)13-6-3-7(11)10-4-1-2-5-10/h1-6H2,(H2,9,12)
InChIKeyLDDFNYQKLVMBTD-UHFFFAOYSA-N
XLogP0.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265
3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 2771373
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethanethioamide
CID 60730410
[3-(azocan-1-yl)-3-oxopropyl] carbamate
CID 69258184
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 9117242
S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
CID 21328924

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate?
The IUPAC name of (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate (CID 5138290) is (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate.
What is the SMILES notation for (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate?
The canonical SMILES for (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate is NC(=S)SCCC(=O)N1CCCC1.
What is the InChIKey of (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate?
The InChIKey is LDDFNYQKLVMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS2/c9-8(12)13-6-3-7(11)10-4-1-2-5-10/h1-6H2,(H2,9,12).
What are the key properties of (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate?
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate has a molecular weight of 218.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate is sourced from PubChem (CID 5138290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).