N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide

C22H26N2O2S — CID 4939482

IUPACN-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-4-8-17-26-20-14-12-19(13-15-20)23-22(27)24-21(25)16-11-18-9-6-5-7-10-18/h5-7,9-16H,2-4,8,17H2,1H3,(H2,23,24,25,27)
InChIKeyRWOSBJMFXUMTPJ-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.17
Rot. Bonds9

About N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide

N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4939482) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4939482
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-4-8-17-26-20-14-12-19(13-15-20)23-22(27)24-21(25)16-11-18-9-6-5-7-10-18/h5-7,9-16H,2-4,8,17H2,1H3,(H2,23,24,25,27)
InChIKeyRWOSBJMFXUMTPJ-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
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

(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 4939482) is N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is CCCCCCOc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is RWOSBJMFXUMTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-3-4-8-17-26-20-14-12-19(13-15-20)23-22(27)24-21(25)16-11-18-9-6-5-7-10-18/h5-7,9-16H,2-4,8,17H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 382.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4939482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).