(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide

C18H23FN2O2S — CID 6231907

IUPAC(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
SMILESCCCN(CC1CCCO1)C(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S/c1-2-11-21(13-16-4-3-12-23-16)18(24)20-17(22)10-7-14-5-8-15(19)9-6-14/h5-10,16H,2-4,11-13H2,1H3,(H,20,22,24)/b10-7+
InChIKeyZTJNFLAPQQAXAS-JXMROGBWSA-N
MW350.46 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide (PubChem CID 6231907) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
PubChem CID6231907
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
SMILESCCCN(CC1CCCO1)C(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S/c1-2-11-21(13-16-4-3-12-23-16)18(24)20-17(22)10-7-14-5-8-15(19)9-6-14/h5-10,16H,2-4,11-13H2,1H3,(H,20,22,24)/b10-7+
InChIKeyZTJNFLAPQQAXAS-JXMROGBWSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4924822
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
2-(4-fluorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 51502642
3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688493
methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
CID 95337635
3-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352018
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6232756
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide (CID 6231907) is (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide is CCCN(CC1CCCO1)C(=S)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide?
The InChIKey is ZTJNFLAPQQAXAS-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-2-11-21(13-16-4-3-12-23-16)18(24)20-17(22)10-7-14-5-8-15(19)9-6-14/h5-10,16H,2-4,11-13H2,1H3,(H,20,22,24)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide has a molecular weight of 350.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6231907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).