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

C17H21ClN6O2S — CID 54587330

IUPACtert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-17(2,3)26-16(25)23-11-6-4-10(5-7-11)22-15(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyDCHCUJLYTWHIHV-UHFFFAOYSA-N
MW408.92 g/mol
LogP3.55
Rot. Bonds4

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

tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54587330) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54587330
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Nametert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-17(2,3)26-16(25)23-11-6-4-10(5-7-11)22-15(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyDCHCUJLYTWHIHV-UHFFFAOYSA-N
XLogP3.55
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.55
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-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54587330) is tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is DCHCUJLYTWHIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-17(2,3)26-16(25)23-11-6-4-10(5-7-11)22-15(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H,23,25)(H2,21,22,27).
What are the key properties of tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
tert-butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 408.92 g/mol, XLogP of 3.55, 4 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-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54587330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).