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

C14H15ClN6O2S — CID 54587329

IUPACmethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C14H15ClN6O2S/c1-23-14(22)20-9-4-2-8(3-5-9)19-13(24)18-6-10-12(16)17-7-11(15)21-10/h2-5,7H,6H2,1H3,(H2,16,17)(H,20,22)(H2,18,19,24)
InChIKeySKFTUSWASLNCHF-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.38
Rot. Bonds4

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

methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54587329) has the molecular formula C14H15ClN6O2S and a molecular weight of 366.83 g/mol. Its IUPAC name is methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54587329
Molecular FormulaC14H15ClN6O2S
Molecular Weight366.83 g/mol
Exact Mass366.07
IUPAC Namemethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C14H15ClN6O2S/c1-23-14(22)20-9-4-2-8(3-5-9)19-13(24)18-6-10-12(16)17-7-11(15)21-10/h2-5,7H,6H2,1H3,(H2,16,17)(H,20,22)(H2,18,19,24)
InChIKeySKFTUSWASLNCHF-UHFFFAOYSA-N
XLogP2.38
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.38
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 methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54587329) is methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is SKFTUSWASLNCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O2S/c1-23-14(22)20-9-4-2-8(3-5-9)19-13(24)18-6-10-12(16)17-7-11(15)21-10/h2-5,7H,6H2,1H3,(H2,16,17)(H,20,22)(H2,18,19,24).
What are the key properties of methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 366.83 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54587329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).