2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide

C14H17N3OS — CID 65248642

IUPAC2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide
SMILESCC(C)(CCn1c(=O)cnc2ccccc21)C(N)=S
InChIInChI=1S/C14H17N3OS/c1-14(2,13(15)19)7-8-17-11-6-4-3-5-10(11)16-9-12(17)18/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyNUZMFRJHRNRYSO-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.10
Rot. Bonds4

About 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide

2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide (PubChem CID 65248642) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide
PubChem CID65248642
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide
SMILESCC(C)(CCn1c(=O)cnc2ccccc21)C(N)=S
InChIInChI=1S/C14H17N3OS/c1-14(2,13(15)19)7-8-17-11-6-4-3-5-10(11)16-9-12(17)18/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyNUZMFRJHRNRYSO-UHFFFAOYSA-N
XLogP2.10
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.10
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-(2-oxoquinoxalin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide (CID 65248642) is 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide is CC(C)(CCn1c(=O)cnc2ccccc21)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide?
The InChIKey is NUZMFRJHRNRYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,13(15)19)7-8-17-11-6-4-3-5-10(11)16-9-12(17)18/h3-6,9H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide?
2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide has a molecular weight of 275.38 g/mol, XLogP of 2.10, 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-(2-oxoquinoxalin-1-yl)butanethioamide is sourced from PubChem (CID 65248642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).