3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

C22H25N3O4S — CID 17206006

IUPAC3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C22H25N3O4S/c1-2-28-18-6-3-5-16(13-18)21(27)25-22(30)24-17-10-8-15(9-11-17)20(26)23-14-19-7-4-12-29-19/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H,23,26)(H2,24,25,27,30)
InChIKeySSVFUWDZHKKOHW-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.12
Rot. Bonds7

About 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide

3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17206006) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17206006
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C22H25N3O4S/c1-2-28-18-6-3-5-16(13-18)21(27)25-22(30)24-17-10-8-15(9-11-17)20(26)23-14-19-7-4-12-29-19/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H,23,26)(H2,24,25,27,30)
InChIKeySSVFUWDZHKKOHW-UHFFFAOYSA-N
XLogP3.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 1217033
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17227597
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17206006) is 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is SSVFUWDZHKKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-28-18-6-3-5-16(13-18)21(27)25-22(30)24-17-10-8-15(9-11-17)20(26)23-14-19-7-4-12-29-19/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).