2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide

C10H17N3OS — CID 80581134

IUPAC2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide
SMILESCn1ccn(CCC(C)(C)C(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-10(2,8(11)15)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3,(H2,11,15)
InChIKeyCLEZVKOIYSCNSH-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.89
Rot. Bonds4

About 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide

2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide (PubChem CID 80581134) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide
PubChem CID80581134
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide
SMILESCn1ccn(CCC(C)(C)C(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-10(2,8(11)15)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3,(H2,11,15)
InChIKeyCLEZVKOIYSCNSH-UHFFFAOYSA-N
XLogP0.89
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide (CID 80581134) is 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide is Cn1ccn(CCC(C)(C)C(N)=S)c1=O.
What is the InChIKey of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide?
The InChIKey is CLEZVKOIYSCNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-10(2,8(11)15)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3,(H2,11,15).
What are the key properties of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide?
2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide has a molecular weight of 227.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanethioamide is sourced from PubChem (CID 80581134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).