butyl carbamodithioate

C5H11NS2 — CID 10992002

IUPACbutyl carbamodithioate
SMILESCCCCSC(N)=S
InChIInChI=1S/C5H11NS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
InChIKeyABTYGHXACCYADS-UHFFFAOYSA-N
MW149.28 g/mol
LogP1.76
Rot. Bonds3

About butyl carbamodithioate

butyl carbamodithioate (PubChem CID 10992002) has the molecular formula C5H11NS2 and a molecular weight of 149.28 g/mol. Its IUPAC name is butyl carbamodithioate.

Molecular Properties

Compound Namebutyl carbamodithioate
PubChem CID10992002
Molecular FormulaC5H11NS2
Molecular Weight149.28 g/mol
Exact Mass149.03
IUPAC Namebutyl carbamodithioate
SMILESCCCCSC(N)=S
InChIInChI=1S/C5H11NS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
InChIKeyABTYGHXACCYADS-UHFFFAOYSA-N
XLogP1.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 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 butyl carbamodithioate?
The IUPAC name of butyl carbamodithioate (CID 10992002) is butyl carbamodithioate.
What is the SMILES notation for butyl carbamodithioate?
The canonical SMILES for butyl carbamodithioate is CCCCSC(N)=S.
What is the InChIKey of butyl carbamodithioate?
The InChIKey is ABTYGHXACCYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7).
What are the key properties of butyl carbamodithioate?
butyl carbamodithioate has a molecular weight of 149.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl carbamodithioate is sourced from PubChem (CID 10992002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).