N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C25H26N2O2S — CID 4949998

IUPACN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H26N2O2S/c1-18(2)16-17-29-22-13-11-21(12-14-22)26-25(30)27-24(28)15-10-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,30)
InChIKeyRKQLVROHDJKWCL-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.79
Rot. Bonds7

About N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 4949998) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID4949998
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H26N2O2S/c1-18(2)16-17-29-22-13-11-21(12-14-22)26-25(30)27-24(28)15-10-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,30)
InChIKeyRKQLVROHDJKWCL-UHFFFAOYSA-N
XLogP5.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
4-(3-methylbutoxy)-N'-(3-naphthalen-1-ylprop-2-enoyl)benzohydrazide
CID 4927927
3-(2-chlorophenyl)-N-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4949705
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 4949998) is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CC(C)CCOc1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is RKQLVROHDJKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-18(2)16-17-29-22-13-11-21(12-14-22)26-25(30)27-24(28)15-10-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 418.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 4949998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).