propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate

C9H21N3S — CID 123640741

IUPACpropyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate
SMILESCCCSC(=NCNC)NC(C)C
InChIInChI=1S/C9H21N3S/c1-5-6-13-9(11-7-10-4)12-8(2)3/h8,10H,5-7H2,1-4H3,(H,11,12)
InChIKeyKIYSAJMIYJUZIS-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.66
Rot. Bonds5

About propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate

propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate (PubChem CID 123640741) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namepropyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate
PubChem CID123640741
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Namepropyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate
SMILESCCCSC(=NCNC)NC(C)C
InChIInChI=1S/C9H21N3S/c1-5-6-13-9(11-7-10-4)12-8(2)3/h8,10H,5-7H2,1-4H3,(H,11,12)
InChIKeyKIYSAJMIYJUZIS-UHFFFAOYSA-N
XLogP1.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate 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 propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate?
The IUPAC name of propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate (CID 123640741) is propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate.
What is the SMILES notation for propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate?
The canonical SMILES for propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate is CCCSC(=NCNC)NC(C)C.
What is the InChIKey of propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate?
The InChIKey is KIYSAJMIYJUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-5-6-13-9(11-7-10-4)12-8(2)3/h8,10H,5-7H2,1-4H3,(H,11,12).
What are the key properties of propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate?
propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate has a molecular weight of 203.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-(methylaminomethyl)-N-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 123640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).