N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine

C21H24N4S — CID 59230436

IUPACN-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine
SMILESCC(C)(C)SNc1ccc(CNc2cnc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C21H24N4S/c1-21(2,3)26-25-18-11-9-16(10-12-18)13-23-20-15-22-19(14-24-20)17-7-5-4-6-8-17/h4-12,14-15,25H,13H2,1-3H3,(H,23,24)
InChIKeyXINDLAOVTDGURU-UHFFFAOYSA-N
MW364.52 g/mol
LogP5.61
Rot. Bonds6

About N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine

N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine (PubChem CID 59230436) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine
PubChem CID59230436
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC NameN-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine
SMILESCC(C)(C)SNc1ccc(CNc2cnc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C21H24N4S/c1-21(2,3)26-25-18-11-9-16(10-12-18)13-23-20-15-22-19(14-24-20)17-7-5-4-6-8-17/h4-12,14-15,25H,13H2,1-3H3,(H,23,24)
InChIKeyXINDLAOVTDGURU-UHFFFAOYSA-N
XLogP5.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine?
The IUPAC name of N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine (CID 59230436) is N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine.
What is the SMILES notation for N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine?
The canonical SMILES for N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine is CC(C)(C)SNc1ccc(CNc2cnc(-c3ccccc3)cn2)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine?
The InChIKey is XINDLAOVTDGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-21(2,3)26-25-18-11-9-16(10-12-18)13-23-20-15-22-19(14-24-20)17-7-5-4-6-8-17/h4-12,14-15,25H,13H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine?
N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine has a molecular weight of 364.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfanylamino)phenyl]methyl]-5-phenylpyrazin-2-amine is sourced from PubChem (CID 59230436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).