3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C20H22N2O3S — CID 17170320

IUPAC3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccccc2OCC2CCCO2)c1
InChIInChI=1S/C20H22N2O3S/c1-14-6-4-7-15(12-14)19(23)22-20(26)21-17-9-2-3-10-18(17)25-13-16-8-5-11-24-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,26)
InChIKeyLHHALAITTMMAFC-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds5

About 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17170320) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17170320
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccccc2OCC2CCCO2)c1
InChIInChI=1S/C20H22N2O3S/c1-14-6-4-7-15(12-14)19(23)22-20(26)21-17-9-2-3-10-18(17)25-13-16-8-5-11-24-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,26)
InChIKeyLHHALAITTMMAFC-UHFFFAOYSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17170314
4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17170340
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
3-methyl-N-[2-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 43911417
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787738
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
N-ethyl-3-[[2-oxo-2-[2-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzamide
CID 54838016
3-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54829734
3-acetamido-4-methyl-N-[2-(oxan-2-ylmethoxy)phenyl]benzamide
CID 86835564
2-(4-methylanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54814177
3-[[2-oxo-2-[2-(oxolan-2-ylmethoxy)anilino]ethyl]amino]-N-propylbenzamide
CID 54838811
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17170320) is 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2ccccc2OCC2CCCO2)c1.
What is the InChIKey of 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is LHHALAITTMMAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-6-4-7-15(12-14)19(23)22-20(26)21-17-9-2-3-10-18(17)25-13-16-8-5-11-24-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,26).
What are the key properties of 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).