2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide

C11H12N4OS — CID 135934426

IUPAC2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide
SMILESCN1CC(=O)N/C1=N\c1ccccc1C(N)=S
InChIInChI=1S/C11H12N4OS/c1-15-6-9(16)14-11(15)13-8-5-3-2-4-7(8)10(12)17/h2-5H,6H2,1H3,(H2,12,17)(H,13,14,16)
InChIKeyFHACACHMFJMXFZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.37
Rot. Bonds2

About 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide

2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide (PubChem CID 135934426) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide
PubChem CID135934426
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide
SMILESCN1CC(=O)N/C1=N\c1ccccc1C(N)=S
InChIInChI=1S/C11H12N4OS/c1-15-6-9(16)14-11(15)13-8-5-3-2-4-7(8)10(12)17/h2-5H,6H2,1H3,(H2,12,17)(H,13,14,16)
InChIKeyFHACACHMFJMXFZ-UHFFFAOYSA-N
XLogP0.37
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide?
The IUPAC name of 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide (CID 135934426) is 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide?
The canonical SMILES for 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide is CN1CC(=O)N/C1=N\c1ccccc1C(N)=S.
What is the InChIKey of 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide?
The InChIKey is FHACACHMFJMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-15-6-9(16)14-11(15)13-8-5-3-2-4-7(8)10(12)17/h2-5H,6H2,1H3,(H2,12,17)(H,13,14,16).
What are the key properties of 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide?
2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide has a molecular weight of 248.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]benzenecarbothioamide is sourced from PubChem (CID 135934426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).