4-carbamothioylsulfanylbutyl carbamodithioate

C6H12N2S4 — CID 14574161

IUPAC4-carbamothioylsulfanylbutyl carbamodithioate
SMILESNC(=S)SCCCCSC(N)=S
InChIInChI=1S/C6H12N2S4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChIKeyBCFGABRSRXBITB-UHFFFAOYSA-N
MW240.44 g/mol
LogP1.72
Rot. Bonds5

About 4-carbamothioylsulfanylbutyl carbamodithioate

4-carbamothioylsulfanylbutyl carbamodithioate (PubChem CID 14574161) has the molecular formula C6H12N2S4 and a molecular weight of 240.44 g/mol. Its IUPAC name is 4-carbamothioylsulfanylbutyl carbamodithioate.

Molecular Properties

Compound Name4-carbamothioylsulfanylbutyl carbamodithioate
PubChem CID14574161
Molecular FormulaC6H12N2S4
Molecular Weight240.44 g/mol
Exact Mass239.99
IUPAC Name4-carbamothioylsulfanylbutyl carbamodithioate
SMILESNC(=S)SCCCCSC(N)=S
InChIInChI=1S/C6H12N2S4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChIKeyBCFGABRSRXBITB-UHFFFAOYSA-N
XLogP1.72
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-carbamothioylsulfanylbutyl carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioylsulfanylbutyl carbamodithioate?
The IUPAC name of 4-carbamothioylsulfanylbutyl carbamodithioate (CID 14574161) is 4-carbamothioylsulfanylbutyl carbamodithioate.
What is the SMILES notation for 4-carbamothioylsulfanylbutyl carbamodithioate?
The canonical SMILES for 4-carbamothioylsulfanylbutyl carbamodithioate is NC(=S)SCCCCSC(N)=S.
What is the InChIKey of 4-carbamothioylsulfanylbutyl carbamodithioate?
The InChIKey is BCFGABRSRXBITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10).
What are the key properties of 4-carbamothioylsulfanylbutyl carbamodithioate?
4-carbamothioylsulfanylbutyl carbamodithioate has a molecular weight of 240.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioylsulfanylbutyl carbamodithioate is sourced from PubChem (CID 14574161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).