2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide

C13H15N3O3S — CID 106789013

IUPAC2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2C(=O)CN(C)C2=O)ccc1C(N)=S
InChIInChI=1S/C13H15N3O3S/c1-15-7-11(17)16(13(15)18)6-8-3-4-9(12(14)20)10(5-8)19-2/h3-5H,6-7H2,1-2H3,(H2,14,20)
InChIKeyCMWMIFMFHDSZEY-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.72
Rot. Bonds4

About 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide

2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 106789013) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID106789013
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2C(=O)CN(C)C2=O)ccc1C(N)=S
InChIInChI=1S/C13H15N3O3S/c1-15-7-11(17)16(13(15)18)6-8-3-4-9(12(14)20)10(5-8)19-2/h3-5H,6-7H2,1-2H3,(H2,14,20)
InChIKeyCMWMIFMFHDSZEY-UHFFFAOYSA-N
XLogP0.72
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide (CID 106789013) is 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide is COc1cc(CN2C(=O)CN(C)C2=O)ccc1C(N)=S.
What is the InChIKey of 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is CMWMIFMFHDSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-15-7-11(17)16(13(15)18)6-8-3-4-9(12(14)20)10(5-8)19-2/h3-5H,6-7H2,1-2H3,(H2,14,20).
What are the key properties of 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide?
2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.35 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 106789013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).