N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide

C22H26N2O4S — CID 8544220

IUPACN-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-13-27-20-8-4-3-7-19(20)21(25)24-22(29)23-16-9-11-17(12-10-16)28-15-18-6-5-14-26-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H2,23,24,25,29)/t18-/m0/s1
InChIKeyXLFMKPBMQHSORL-SFHVURJKSA-N
MW414.53 g/mol
LogP4.16
Rot. Bonds8

About N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide

N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 8544220) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID8544220
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-13-27-20-8-4-3-7-19(20)21(25)24-22(29)23-16-9-11-17(12-10-16)28-15-18-6-5-14-26-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H2,23,24,25,29)/t18-/m0/s1
InChIKeyXLFMKPBMQHSORL-SFHVURJKSA-N
XLogP4.16
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide (CID 8544220) is N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is XLFMKPBMQHSORL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-13-27-20-8-4-3-7-19(20)21(25)24-22(29)23-16-9-11-17(12-10-16)28-15-18-6-5-14-26-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H2,23,24,25,29)/t18-/m0/s1.
What are the key properties of N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide?
N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 414.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 8544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).