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

C17H21ClN6O2S — CID 54584382

IUPAC2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-10(2)9-26-17(25)23-12-5-3-11(4-6-12)22-16(27)21-7-13-15(19)20-8-14(18)24-13/h3-6,8,10H,7,9H2,1-2H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyFFEKZMDUFVLJQZ-UHFFFAOYSA-N
MW408.92 g/mol
LogP3.40
Rot. Bonds6

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

2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54584382) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54584382
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Name2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-10(2)9-26-17(25)23-12-5-3-11(4-6-12)22-16(27)21-7-13-15(19)20-8-14(18)24-13/h3-6,8,10H,7,9H2,1-2H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyFFEKZMDUFVLJQZ-UHFFFAOYSA-N
XLogP3.40
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.40
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 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54584382) is 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CC(C)COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is FFEKZMDUFVLJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-10(2)9-26-17(25)23-12-5-3-11(4-6-12)22-16(27)21-7-13-15(19)20-8-14(18)24-13/h3-6,8,10H,7,9H2,1-2H3,(H2,19,20)(H,23,25)(H2,21,22,27).
What are the key properties of 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 408.92 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54584382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).