2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide

C21H24N2O4S — CID 8544151

IUPAC2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H24N2O4S/c1-2-25-19-8-4-3-7-18(19)20(24)23-21(28)22-15-9-11-16(12-10-15)27-14-17-6-5-13-26-17/h3-4,7-12,17H,2,5-6,13-14H2,1H3,(H2,22,23,24,28)/t17-/m1/s1
InChIKeyGCPBQEJSMCHHEB-QGZVFWFLSA-N
MW400.50 g/mol
LogP3.77
Rot. Bonds7

About 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide

2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide (PubChem CID 8544151) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
PubChem CID8544151
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H24N2O4S/c1-2-25-19-8-4-3-7-18(19)20(24)23-21(28)22-15-9-11-16(12-10-15)27-14-17-6-5-13-26-17/h3-4,7-12,17H,2,5-6,13-14H2,1H3,(H2,22,23,24,28)/t17-/m1/s1
InChIKeyGCPBQEJSMCHHEB-QGZVFWFLSA-N
XLogP3.77
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.77
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

N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
2-methyl-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 9295083
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide (CID 8544151) is 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1.
What is the InChIKey of 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide?
The InChIKey is GCPBQEJSMCHHEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-25-19-8-4-3-7-18(19)20(24)23-21(28)22-15-9-11-16(12-10-15)27-14-17-6-5-13-26-17/h3-4,7-12,17H,2,5-6,13-14H2,1H3,(H2,22,23,24,28)/t17-/m1/s1.
What are the key properties of 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide?
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide has a molecular weight of 400.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 8544151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).