N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C18H24N2O2S — CID 4924822

IUPACN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCN(CC1CCCO1)C(=S)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C18H24N2O2S/c1-3-20(13-16-5-4-12-22-16)18(23)19-17(21)11-10-15-8-6-14(2)7-9-15/h6-11,16H,3-5,12-13H2,1-2H3,(H,19,21,23)
InChIKeyGVZVQSLKRWGNHX-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.91
Rot. Bonds5

About N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4924822) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4924822
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCN(CC1CCCO1)C(=S)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C18H24N2O2S/c1-3-20(13-16-5-4-12-22-16)18(23)19-17(21)11-10-15-8-6-14(2)7-9-15/h6-11,16H,3-5,12-13H2,1-2H3,(H,19,21,23)
InChIKeyGVZVQSLKRWGNHX-UHFFFAOYSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.91
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

(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
CID 6231907
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 4958040
(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide
CID 171975427
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 2967910
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)thiourea
CID 115594267
methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
CID 95337635
2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 47074506
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579

Frequently Asked Questions

What is the IUPAC name of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 4924822) is N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is CCN(CC1CCCO1)C(=S)NC(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GVZVQSLKRWGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-20(13-16-5-4-12-22-16)18(23)19-17(21)11-10-15-8-6-14(2)7-9-15/h6-11,16H,3-5,12-13H2,1-2H3,(H,19,21,23).
What are the key properties of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 332.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4924822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).