3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide

C22H24N2O3S — CID 4958040

IUPAC3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-4-6-17(7-5-16)8-13-21(25)24-22(28)23-18-9-11-19(12-10-18)27-15-20-3-2-14-26-20/h4-13,20H,2-3,14-15H2,1H3,(H2,23,24,25,28)
InChIKeyXMBRYPLZNXJMQP-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.08
Rot. Bonds6

About 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide

3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4958040) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4958040
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-4-6-17(7-5-16)8-13-21(25)24-22(28)23-18-9-11-19(12-10-18)27-15-20-3-2-14-26-20/h4-13,20H,2-3,14-15H2,1H3,(H2,23,24,25,28)
InChIKeyXMBRYPLZNXJMQP-UHFFFAOYSA-N
XLogP4.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide (CID 4958040) is 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is XMBRYPLZNXJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-4-6-17(7-5-16)8-13-21(25)24-22(28)23-18-9-11-19(12-10-18)27-15-20-3-2-14-26-20/h4-13,20H,2-3,14-15H2,1H3,(H2,23,24,25,28).
What are the key properties of 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide?
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 396.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4958040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).