[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate

C14H18N4O2S — CID 660496

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCOc1ccccc1NC(=O)CS/C(=N/C(C)C)NC#N
InChIInChI=1S/C14H18N4O2S/c1-10(2)17-14(16-9-15)21-8-13(19)18-11-6-4-5-7-12(11)20-3/h4-7,10H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGUFGTTULDLSCJC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.20
Rot. Bonds5

About [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate

[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate (PubChem CID 660496) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate
PubChem CID660496
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCOc1ccccc1NC(=O)CS/C(=N/C(C)C)NC#N
InChIInChI=1S/C14H18N4O2S/c1-10(2)17-14(16-9-15)21-8-13(19)18-11-6-4-5-7-12(11)20-3/h4-7,10H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGUFGTTULDLSCJC-UHFFFAOYSA-N
XLogP2.20
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-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 [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate (CID 660496) is [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate is COc1ccccc1NC(=O)CS/C(=N/C(C)C)NC#N.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate?
The InChIKey is GUFGTTULDLSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10(2)17-14(16-9-15)21-8-13(19)18-11-6-4-5-7-12(11)20-3/h4-7,10H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate?
[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate has a molecular weight of 306.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 660496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).