butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate

C24H31NO2S — CID 122374687

IUPACbutyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2ccccc2cc1C(=S)N(C(C)C)C(C)C
InChIInChI=1S/C24H31NO2S/c1-6-7-14-27-23(26)13-12-21-15-19-10-8-9-11-20(19)16-22(21)24(28)25(17(2)3)18(4)5/h8-13,15-18H,6-7,14H2,1-5H3/b13-12+
InChIKeyFJYFBKNSTMGBKS-OUKQBFOZSA-N
MW397.58 g/mol
LogP5.99
Rot. Bonds8

About butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate

butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate (PubChem CID 122374687) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate
PubChem CID122374687
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Namebutyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2ccccc2cc1C(=S)N(C(C)C)C(C)C
InChIInChI=1S/C24H31NO2S/c1-6-7-14-27-23(26)13-12-21-15-19-10-8-9-11-20(19)16-22(21)24(28)25(17(2)3)18(4)5/h8-13,15-18H,6-7,14H2,1-5H3/b13-12+
InChIKeyFJYFBKNSTMGBKS-OUKQBFOZSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl (E)-3-(3-methylquinolin-2-yl)prop-2-enoate
CID 101493047
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate (CID 122374687) is butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc2ccccc2cc1C(=S)N(C(C)C)C(C)C.
What is the InChIKey of butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate?
The InChIKey is FJYFBKNSTMGBKS-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-6-7-14-27-23(26)13-12-21-15-19-10-8-9-11-20(19)16-22(21)24(28)25(17(2)3)18(4)5/h8-13,15-18H,6-7,14H2,1-5H3/b13-12+.
What are the key properties of butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate?
butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate has a molecular weight of 397.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-[di(propan-2-yl)carbamothioyl]naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 122374687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).