(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide

C15H18N2O2S — CID 6053637

IUPAC(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCC1CCCO1
InChIInChI=1S/C15H18N2O2S/c18-14(9-8-12-5-2-1-3-6-12)17-15(20)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,17,18,20)/b9-8+
InChIKeySNIGRLULBBQIGQ-CMDGGOBGSA-N
MW290.39 g/mol
LogP1.87
Rot. Bonds4

About (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide

(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide (PubChem CID 6053637) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide
PubChem CID6053637
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCC1CCCO1
InChIInChI=1S/C15H18N2O2S/c18-14(9-8-12-5-2-1-3-6-12)17-15(20)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,17,18,20)/b9-8+
InChIKeySNIGRLULBBQIGQ-CMDGGOBGSA-N
XLogP1.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.87
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

N-Benzoyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2909272
2-methyl-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2909102
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
2-fluoro-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)benzamide
CID 2929792
4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2908925
N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide
CID 4268699
3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5333373
(2E)-3-phenyl-N-{2,2,2-trichloro-1-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}prop-2-enamide
CID 5940846
N-(4-fluorobenzoyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2908529
1-[2-(4-Fluorophenyl)ethyl]-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2956906
4-fluoro-N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 886356
4-fluoro-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 886357

Frequently Asked Questions

What is the IUPAC name of (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide (CID 6053637) is (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)NCC1CCCO1.
What is the InChIKey of (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide?
The InChIKey is SNIGRLULBBQIGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14(9-8-12-5-2-1-3-6-12)17-15(20)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,17,18,20)/b9-8+.
What are the key properties of (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide?
(E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide has a molecular weight of 290.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6053637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).