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

C18H24N6O2S — CID 54580428

IUPACtert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C18H24N6O2S/c1-11-9-20-15(19)14(22-11)10-21-16(27)23-12-5-7-13(8-6-12)24-17(25)26-18(2,3)4/h5-9H,10H2,1-4H3,(H2,19,20)(H,24,25)(H2,21,23,27)
InChIKeyLHXWADILMLDNGD-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.20
Rot. Bonds4

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

tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54580428) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54580428
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C18H24N6O2S/c1-11-9-20-15(19)14(22-11)10-21-16(27)23-12-5-7-13(8-6-12)24-17(25)26-18(2,3)4/h5-9H,10H2,1-4H3,(H2,19,20)(H,24,25)(H2,21,23,27)
InChIKeyLHXWADILMLDNGD-UHFFFAOYSA-N
XLogP3.20
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.20
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-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54580428) is tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is Cc1cnc(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-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is LHXWADILMLDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-11-9-20-15(19)14(22-11)10-21-16(27)23-12-5-7-13(8-6-12)24-17(25)26-18(2,3)4/h5-9H,10H2,1-4H3,(H2,19,20)(H,24,25)(H2,21,23,27).
What are the key properties of tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
tert-butyl N-[4-[(3-amino-6-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 388.50 g/mol, XLogP of 3.20, 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-methylpyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54580428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).