2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

C24H29N3O5S — CID 17202708

IUPAC2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H29N3O5S/c1-2-30-13-14-32-21-11-4-3-10-20(21)23(29)27-24(33)26-18-8-5-7-17(15-18)22(28)25-16-19-9-6-12-31-19/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,25,28)(H2,26,27,29,33)
InChIKeyDPAIUGNDYRPWBP-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.14
Rot. Bonds10

About 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17202708) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17202708
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H29N3O5S/c1-2-30-13-14-32-21-11-4-3-10-20(21)23(29)27-24(33)26-18-8-5-7-17(15-18)22(28)25-16-19-9-6-12-31-19/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,25,28)(H2,26,27,29,33)
InChIKeyDPAIUGNDYRPWBP-UHFFFAOYSA-N
XLogP3.14
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-2-propoxybenzamide
CID 17202343
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[[2-[2-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837010
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878308
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17202708) is 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is DPAIUGNDYRPWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-2-30-13-14-32-21-11-4-3-10-20(21)23(29)27-24(33)26-18-8-5-7-17(15-18)22(28)25-16-19-9-6-12-31-19/h3-5,7-8,10-11,15,19H,2,6,9,12-14,16H2,1H3,(H,25,28)(H2,26,27,29,33).
What are the key properties of 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17202708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).