2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide

C18H26N2O3S — CID 9206236

IUPAC2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H26N2O3S/c1-13(2)9-11-23-16-8-4-3-7-15(16)17(21)20-18(24)19-12-14-6-5-10-22-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,21,24)/t14-/m0/s1
InChIKeyRWWGJPAVPRJGNR-AWEZNQCLSA-N
MW350.48 g/mol
LogP2.89
Rot. Bonds7

About 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide

2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide (PubChem CID 9206236) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
PubChem CID9206236
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H26N2O3S/c1-13(2)9-11-23-16-8-4-3-7-15(16)17(21)20-18(24)19-12-14-6-5-10-22-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,21,24)/t14-/m0/s1
InChIKeyRWWGJPAVPRJGNR-AWEZNQCLSA-N
XLogP2.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.89
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-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202708
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4945492
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9206549
N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-pentoxybenzoyl)amino]benzamide
CID 9232358
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 46536372

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide?
The IUPAC name of 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide (CID 9206236) is 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide?
The InChIKey is RWWGJPAVPRJGNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(2)9-11-23-16-8-4-3-7-15(16)17(21)20-18(24)19-12-14-6-5-10-22-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,21,24)/t14-/m0/s1.
What are the key properties of 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide?
2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide has a molecular weight of 350.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 9206236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).