methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate

C15H20N4O2S — CID 54370847

IUPACmethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate
SMILESC=CCN(C(=O)Nc1ccccc1)C(=NC(=O)N(C)C)SC
InChIInChI=1S/C15H20N4O2S/c1-5-11-19(15(22-4)17-13(20)18(2)3)14(21)16-12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3,(H,16,21)
InChIKeyUTBUSZHQLIDYJM-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.11
Rot. Bonds3

About methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate

methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate (PubChem CID 54370847) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate
PubChem CID54370847
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namemethyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate
SMILESC=CCN(C(=O)Nc1ccccc1)C(=NC(=O)N(C)C)SC
InChIInChI=1S/C15H20N4O2S/c1-5-11-19(15(22-4)17-13(20)18(2)3)14(21)16-12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3,(H,16,21)
InChIKeyUTBUSZHQLIDYJM-UHFFFAOYSA-N
XLogP3.11
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate 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 methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate?
The IUPAC name of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate (CID 54370847) is methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate.
What is the SMILES notation for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate?
The canonical SMILES for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate is C=CCN(C(=O)Nc1ccccc1)C(=NC(=O)N(C)C)SC.
What is the InChIKey of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate?
The InChIKey is UTBUSZHQLIDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-5-11-19(15(22-4)17-13(20)18(2)3)14(21)16-12-9-7-6-8-10-12/h5-10H,1,11H2,2-4H3,(H,16,21).
What are the key properties of methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate?
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate has a molecular weight of 320.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)-N-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 54370847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).