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

C17H21ClN6O2S — CID 54585339

IUPACbutyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-2-3-8-26-17(25)23-12-6-4-11(5-7-12)22-16(27)21-9-13-15(19)20-10-14(18)24-13/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyFQMLLSSXUJLUMX-UHFFFAOYSA-N
MW408.92 g/mol
LogP3.55
Rot. Bonds7

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

butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54585339) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54585339
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Namebutyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H21ClN6O2S/c1-2-3-8-26-17(25)23-12-6-4-11(5-7-12)22-16(27)21-9-13-15(19)20-10-14(18)24-13/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20)(H,23,25)(H2,21,22,27)
InChIKeyFQMLLSSXUJLUMX-UHFFFAOYSA-N
XLogP3.55
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54585339) is butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CCCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is FQMLLSSXUJLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-2-3-8-26-17(25)23-12-6-4-11(5-7-12)22-16(27)21-9-13-15(19)20-10-14(18)24-13/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20)(H,23,25)(H2,21,22,27).
What are the key properties of butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
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, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54585339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).