3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide

C11H18N4S — CID 63958916

IUPAC3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide
SMILESCCC(C)(C)N(C)c1nccnc1C(N)=S
InChIInChI=1S/C11H18N4S/c1-5-11(2,3)15(4)10-8(9(12)16)13-6-7-14-10/h6-7H,5H2,1-4H3,(H2,12,16)
InChIKeyTXSWKQZQVMCRGP-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.74
Rot. Bonds4

About 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide

3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide (PubChem CID 63958916) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide
PubChem CID63958916
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide
SMILESCCC(C)(C)N(C)c1nccnc1C(N)=S
InChIInChI=1S/C11H18N4S/c1-5-11(2,3)15(4)10-8(9(12)16)13-6-7-14-10/h6-7H,5H2,1-4H3,(H2,12,16)
InChIKeyTXSWKQZQVMCRGP-UHFFFAOYSA-N
XLogP1.74
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide (CID 63958916) is 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide is CCC(C)(C)N(C)c1nccnc1C(N)=S.
What is the InChIKey of 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide?
The InChIKey is TXSWKQZQVMCRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-5-11(2,3)15(4)10-8(9(12)16)13-6-7-14-10/h6-7H,5H2,1-4H3,(H2,12,16).
What are the key properties of 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide?
3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 63958916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).