ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

C30H30N8O6S — CID 160731115

IUPACethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(C#N)ccc2=O)c1.CCOC(=O)Nc1cccc(Cn2nc(C(N)=S)ccc2=O)c1
InChIInChI=1S/C15H16N4O3S.C15H14N4O3/c1-2-22-15(21)17-11-5-3-4-10(8-11)9-19-13(20)7-6-12(18-19)14(16)23;1-2-22-15(21)17-12-5-3-4-11(8-12)10-19-14(20)7-6-13(9-16)18-19/h3-8H,2,9H2,1H3,(H2,16,23)(H,17,21);3-8H,2,10H2,1H3,(H,17,21)
InChIKeyRUIUNYCPIVNGIO-UHFFFAOYSA-N
MW630.69 g/mol
LogP3.23
Rot. Bonds9

About ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 160731115) has the molecular formula C30H30N8O6S and a molecular weight of 630.69 g/mol. Its IUPAC name is ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
PubChem CID160731115
Molecular FormulaC30H30N8O6S
Molecular Weight630.69 g/mol
Exact Mass630.20
IUPAC Nameethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(C#N)ccc2=O)c1.CCOC(=O)Nc1cccc(Cn2nc(C(N)=S)ccc2=O)c1
InChIInChI=1S/C15H16N4O3S.C15H14N4O3/c1-2-22-15(21)17-11-5-3-4-10(8-11)9-19-13(20)7-6-12(18-19)14(16)23;1-2-22-15(21)17-12-5-3-4-11(8-12)10-19-14(20)7-6-13(9-16)18-19/h3-8H,2,9H2,1H3,(H2,16,23)(H,17,21);3-8H,2,10H2,1H3,(H,17,21)
InChIKeyRUIUNYCPIVNGIO-UHFFFAOYSA-N
XLogP3.23
TPSA196.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-[4-(2-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 158003920

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 160731115) is ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(C#N)ccc2=O)c1.CCOC(=O)Nc1cccc(Cn2nc(C(N)=S)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is RUIUNYCPIVNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S.C15H14N4O3/c1-2-22-15(21)17-11-5-3-4-10(8-11)9-19-13(20)7-6-12(18-19)14(16)23;1-2-22-15(21)17-12-5-3-4-11(8-12)10-19-14(20)7-6-13(9-16)18-19/h3-8H,2,9H2,1H3,(H2,16,23)(H,17,21);3-8H,2,10H2,1H3,(H,17,21).
What are the key properties of ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 630.69 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 160731115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).