N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide

C10H13BrN4OS — CID 114292383

IUPACN-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cnc(Br)cn1)C(N)=S
InChIInChI=1S/C10H13BrN4OS/c1-3-10(2,8(12)17)9(16)15-7-5-13-6(11)4-14-7/h4-5H,3H2,1-2H3,(H2,12,17)(H,14,15,16)
InChIKeyZVTRTMGHIMJXGW-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.88
Rot. Bonds4

About N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide

N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide (PubChem CID 114292383) has the molecular formula C10H13BrN4OS and a molecular weight of 317.21 g/mol. Its IUPAC name is N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide
PubChem CID114292383
Molecular FormulaC10H13BrN4OS
Molecular Weight317.21 g/mol
Exact Mass316.00
IUPAC NameN-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cnc(Br)cn1)C(N)=S
InChIInChI=1S/C10H13BrN4OS/c1-3-10(2,8(12)17)9(16)15-7-5-13-6(11)4-14-7/h4-5H,3H2,1-2H3,(H2,12,17)(H,14,15,16)
InChIKeyZVTRTMGHIMJXGW-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide?
The IUPAC name of N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide (CID 114292383) is N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide.
What is the SMILES notation for N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide?
The canonical SMILES for N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide is CCC(C)(C(=O)Nc1cnc(Br)cn1)C(N)=S.
What is the InChIKey of N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide?
The InChIKey is ZVTRTMGHIMJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4OS/c1-3-10(2,8(12)17)9(16)15-7-5-13-6(11)4-14-7/h4-5H,3H2,1-2H3,(H2,12,17)(H,14,15,16).
What are the key properties of N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide?
N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide has a molecular weight of 317.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide is sourced from PubChem (CID 114292383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).