tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

C19H26N6O2S — CID 54584386

IUPACtert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N6O2S/c1-5-12-10-21-16(20)15(23-12)11-22-17(28)24-13-6-8-14(9-7-13)25-18(26)27-19(2,3)4/h6-10H,5,11H2,1-4H3,(H2,20,21)(H,25,26)(H2,22,24,28)
InChIKeyATQFANHXMGLCLY-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54584386) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54584386
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N6O2S/c1-5-12-10-21-16(20)15(23-12)11-22-17(28)24-13-6-8-14(9-7-13)25-18(26)27-19(2,3)4/h6-10H,5,11H2,1-4H3,(H2,20,21)(H,25,26)(H2,22,24,28)
InChIKeyATQFANHXMGLCLY-UHFFFAOYSA-N
XLogP3.45
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54584386) is tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is ATQFANHXMGLCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-5-12-10-21-16(20)15(23-12)11-22-17(28)24-13-6-8-14(9-7-13)25-18(26)27-19(2,3)4/h6-10H,5,11H2,1-4H3,(H2,20,21)(H,25,26)(H2,22,24,28).
What are the key properties of tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-amino-6-ethylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54584386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).