N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile

C31H33FN6O2S — CID 171822362

IUPACN-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
SMILESCC(F)/N=C/C(=C\N)c1cc(C2(NC(=S)c3ccccc3CNC(=O)C=O)CC2)c2ccccc2c1.CNCC#N
InChIInChI=1S/C28H27FN4O2S.C3H6N2/c1-18(29)31-16-22(14-30)21-12-19-6-2-4-8-23(19)25(13-21)28(10-11-28)33-27(36)24-9-5-3-7-20(24)15-32-26(35)17-34;1-5-3-2-4/h2-9,12-14,16-18H,10-11,15,30H2,1H3,(H,32,35)(H,33,36);5H,3H2,1H3/b22-14+,31-16+;
InChIKeyIURMNUSGFTXQGD-IEYZDVEVSA-N
MW572.71 g/mol
LogP4.02
Rot. Bonds10

About N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile

N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile (PubChem CID 171822362) has the molecular formula C31H33FN6O2S and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile.

Molecular Properties

Compound NameN-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
PubChem CID171822362
Molecular FormulaC31H33FN6O2S
Molecular Weight572.71 g/mol
Exact Mass572.24
IUPAC NameN-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
SMILESCC(F)/N=C/C(=C\N)c1cc(C2(NC(=S)c3ccccc3CNC(=O)C=O)CC2)c2ccccc2c1.CNCC#N
InChIInChI=1S/C28H27FN4O2S.C3H6N2/c1-18(29)31-16-22(14-30)21-12-19-6-2-4-8-23(19)25(13-21)28(10-11-28)33-27(36)24-9-5-3-7-20(24)15-32-26(35)17-34;1-5-3-2-4/h2-9,12-14,16-18H,10-11,15,30H2,1H3,(H,32,35)(H,33,36);5H,3H2,1H3/b22-14+,31-16+;
InChIKeyIURMNUSGFTXQGD-IEYZDVEVSA-N
XLogP4.02
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile?
The IUPAC name of N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile (CID 171822362) is N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile.
What is the SMILES notation for N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile?
The canonical SMILES for N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile is CC(F)/N=C/C(=C\N)c1cc(C2(NC(=S)c3ccccc3CNC(=O)C=O)CC2)c2ccccc2c1.CNCC#N.
What is the InChIKey of N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile?
The InChIKey is IURMNUSGFTXQGD-IEYZDVEVSA-N. The full InChI is InChI=1S/C28H27FN4O2S.C3H6N2/c1-18(29)31-16-22(14-30)21-12-19-6-2-4-8-23(19)25(13-21)28(10-11-28)33-27(36)24-9-5-3-7-20(24)15-32-26(35)17-34;1-5-3-2-4/h2-9,12-14,16-18H,10-11,15,30H2,1H3,(H,32,35)(H,33,36);5H,3H2,1H3/b22-14+,31-16+;.
What are the key properties of N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile?
N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile has a molecular weight of 572.71 g/mol, XLogP of 4.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile is sourced from PubChem (CID 171822362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).