(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

C15H17ClN2O2S — CID 6134033

IUPAC(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)NCC1CCCO1
InChIInChI=1S/C15H17ClN2O2S/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(21)17-10-12-5-3-9-20-12/h1-2,4,6-8,12H,3,5,9-10H2,(H2,17,18,19,21)/b8-7+
InChIKeyYPWCSLHGPAEXMC-BQYQJAHWSA-N
MW324.83 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 6134033) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID6134033
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)NCC1CCCO1
InChIInChI=1S/C15H17ClN2O2S/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(21)17-10-12-5-3-9-20-12/h1-2,4,6-8,12H,3,5,9-10H2,(H2,17,18,19,21)/b8-7+
InChIKeyYPWCSLHGPAEXMC-BQYQJAHWSA-N
XLogP2.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.52
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

2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
CID 97180717
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
(E)-3-(2-chlorophenyl)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enamide
CID 41178244
(E)-3-(2-cyanophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 47136479
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 5231123
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
CID 4927202
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (CID 6134033) is (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC(=S)NCC1CCCO1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is YPWCSLHGPAEXMC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(21)17-10-12-5-3-9-20-12/h1-2,4,6-8,12H,3,5,9-10H2,(H2,17,18,19,21)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 324.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 6134033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).