benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

C20H19ClN6O2S — CID 54586298

IUPACbenzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H19ClN6O2S/c21-17-11-23-18(22)16(27-17)10-24-19(30)25-14-6-8-15(9-7-14)26-20(28)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23)(H,26,28)(H2,24,25,30)
InChIKeyZDPYBWXNXMKLOY-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.95
Rot. Bonds6

About benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate

benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54586298) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54586298
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Namebenzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H19ClN6O2S/c21-17-11-23-18(22)16(27-17)10-24-19(30)25-14-6-8-15(9-7-14)26-20(28)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23)(H,26,28)(H2,24,25,30)
InChIKeyZDPYBWXNXMKLOY-UHFFFAOYSA-N
XLogP3.95
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.95
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 benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54586298) is benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is ZDPYBWXNXMKLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c21-17-11-23-18(22)16(27-17)10-24-19(30)25-14-6-8-15(9-7-14)26-20(28)29-12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H2,22,23)(H,26,28)(H2,24,25,30).
What are the key properties of benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 442.93 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54586298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).