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

C15H17ClN6O2S — CID 54582443

IUPACethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C15H17ClN6O2S/c1-2-24-15(23)21-10-5-3-9(4-6-10)20-14(25)19-7-11-13(17)18-8-12(16)22-11/h3-6,8H,2,7H2,1H3,(H2,17,18)(H,21,23)(H2,19,20,25)
InChIKeyMJLYWJVCOTUCNN-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.77
Rot. Bonds5

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

ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (PubChem CID 54582443) has the molecular formula C15H17ClN6O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
PubChem CID54582443
Molecular FormulaC15H17ClN6O2S
Molecular Weight380.86 g/mol
Exact Mass380.08
IUPAC Nameethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C15H17ClN6O2S/c1-2-24-15(23)21-10-5-3-9(4-6-10)20-14(25)19-7-11-13(17)18-8-12(16)22-11/h3-6,8H,2,7H2,1H3,(H2,17,18)(H,21,23)(H2,19,20,25)
InChIKeyMJLYWJVCOTUCNN-UHFFFAOYSA-N
XLogP2.77
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(3-((3-amino-6-propylpyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 44224182
Tert-butyl 4-(3-((3-amino-6-methylpyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54580428
1-(4-(3-((3-Amino-6-chloropyrazin-2-yl)methyl)thioureido)phenyl)-3-tert-butylurea
CID 54582444
Tert-butyl 4-(3-((3-amino-6-cyclopropylpyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54582445
Isobutyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54584382
Tert-butyl 4-(3-((3-amino-6-ethylpyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54584386
Butyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54585339
Benzyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54586298
Methyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54587329
Tert-butyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54587330
1-(4-(3-((3-Amino-6-cyclopropylpyrazin-2-yl)methyl)thioureido)phenyl)-3-tert-butylurea
CID 54587331
1-((3-Amino-6-chloropyrazin-2-yl)methyl)-3-phenylthiourea
CID 54580390

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate (CID 54582443) is ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
The InChIKey is MJLYWJVCOTUCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2S/c1-2-24-15(23)21-10-5-3-9(4-6-10)20-14(25)19-7-11-13(17)18-8-12(16)22-11/h3-6,8H,2,7H2,1H3,(H2,17,18)(H,21,23)(H2,19,20,25).
What are the key properties of ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate?
ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate has a molecular weight of 380.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 54582443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).