N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide

C6H9N3OS — CID 54098815

IUPACN,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide
SMILESCNC(=S)c1[nH]c(=O)[nH]c1C
InChIInChI=1S/C6H9N3OS/c1-3-4(5(11)7-2)9-6(10)8-3/h1-2H3,(H,7,11)(H2,8,9,10)
InChIKeyMZBZWVWCICOBCS-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.09
Rot. Bonds1

About N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide

N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide (PubChem CID 54098815) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide.

Molecular Properties

Compound NameN,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide
PubChem CID54098815
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC NameN,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide
SMILESCNC(=S)c1[nH]c(=O)[nH]c1C
InChIInChI=1S/C6H9N3OS/c1-3-4(5(11)7-2)9-6(10)8-3/h1-2H3,(H,7,11)(H2,8,9,10)
InChIKeyMZBZWVWCICOBCS-UHFFFAOYSA-N
XLogP-0.09
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide?
The IUPAC name of N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide (CID 54098815) is N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide.
What is the SMILES notation for N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide?
The canonical SMILES for N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide is CNC(=S)c1[nH]c(=O)[nH]c1C.
What is the InChIKey of N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide?
The InChIKey is MZBZWVWCICOBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-3-4(5(11)7-2)9-6(10)8-3/h1-2H3,(H,7,11)(H2,8,9,10).
What are the key properties of N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide?
N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide has a molecular weight of 171.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carbothioamide is sourced from PubChem (CID 54098815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).