3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide

C13H22N4S — CID 102906274

IUPAC3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide
SMILESCC(C)C(CNc1nccnc1C(N)=S)C(C)C
InChIInChI=1S/C13H22N4S/c1-8(2)10(9(3)4)7-17-13-11(12(14)18)15-5-6-16-13/h5-6,8-10H,7H2,1-4H3,(H2,14,18)(H,16,17)
InChIKeyNCVVLDCSCRDEIF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.45
Rot. Bonds6

About 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide

3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide (PubChem CID 102906274) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide
PubChem CID102906274
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide
SMILESCC(C)C(CNc1nccnc1C(N)=S)C(C)C
InChIInChI=1S/C13H22N4S/c1-8(2)10(9(3)4)7-17-13-11(12(14)18)15-5-6-16-13/h5-6,8-10H,7H2,1-4H3,(H2,14,18)(H,16,17)
InChIKeyNCVVLDCSCRDEIF-UHFFFAOYSA-N
XLogP2.45
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-methyl-2-propan-2-ylbutyl)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

Related Compounds

3-[2-[di(propan-2-yl)amino]ethylamino]pyrazine-2-carbothioamide
CID 55102943
3-[2-(dimethylamino)ethylamino]pyrazine-2-carbothioamide
CID 62684601
3-(2-aminopropylamino)pyrazine-2-carboxamide
CID 63732548
3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide
CID 63836391
3-[3-(dimethylamino)propylamino]pyrazine-2-carbothioamide
CID 62684277
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
3-[2-(methylsulfamoyl)ethylamino]pyrazine-2-carbothioamide
CID 106339226
3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 64643990
3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 63010771
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500
3-[(4-bromophenyl)methylamino]pyrazine-2-carbothioamide
CID 62685633
2-[(3-carbamothioylpyrazin-2-yl)amino]-N-propylpropanamide
CID 62683434

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide (CID 102906274) is 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide is CC(C)C(CNc1nccnc1C(N)=S)C(C)C.
What is the InChIKey of 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide?
The InChIKey is NCVVLDCSCRDEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-8(2)10(9(3)4)7-17-13-11(12(14)18)15-5-6-16-13/h5-6,8-10H,7H2,1-4H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide?
3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 102906274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).