ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate

C9H20N2S — CID 145121134

IUPACethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate
SMILESCCS/C(=N\C)NCCC(C)C
InChIInChI=1S/C9H20N2S/c1-5-12-9(10-4)11-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,10,11)
InChIKeyXLZYQVNECFGEFX-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.36
Rot. Bonds4

About ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate

ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate (PubChem CID 145121134) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate
PubChem CID145121134
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Nameethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate
SMILESCCS/C(=N\C)NCCC(C)C
InChIInChI=1S/C9H20N2S/c1-5-12-9(10-4)11-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,10,11)
InChIKeyXLZYQVNECFGEFX-UHFFFAOYSA-N
XLogP2.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate 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 ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate?
The IUPAC name of ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate (CID 145121134) is ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate is CCS/C(=N\C)NCCC(C)C.
What is the InChIKey of ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate?
The InChIKey is XLZYQVNECFGEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-5-12-9(10-4)11-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,10,11).
What are the key properties of ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate?
ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate has a molecular weight of 188.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-methyl-N-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 145121134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).