S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate

C9H20N2OS — CID 44570097

IUPACS-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate
SMILESCC(CCSC(=O)N(C)C)N(C)C
InChIInChI=1S/C9H20N2OS/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
InChIKeyDUVFOBLWKVSIIW-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.74
Rot. Bonds4

About S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate

S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate (PubChem CID 44570097) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate
PubChem CID44570097
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC NameS-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate
SMILESCC(CCSC(=O)N(C)C)N(C)C
InChIInChI=1S/C9H20N2OS/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
InChIKeyDUVFOBLWKVSIIW-UHFFFAOYSA-N
XLogP1.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate 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 S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate (CID 44570097) is S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate is CC(CCSC(=O)N(C)C)N(C)C.
What is the InChIKey of S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate?
The InChIKey is DUVFOBLWKVSIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3.
What are the key properties of S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate?
S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate has a molecular weight of 204.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(dimethylamino)butyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 44570097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).