3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

C23H23N3O4S — CID 4957856

IUPAC3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23N3O4S/c1-3-29-19-10-6-9-18(14-19)22(28)24-23(31)26-25-21(27)15(2)30-20-12-11-16-7-4-5-8-17(16)13-20/h4-15H,3H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyNBGZZLPERWXWCQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.34
Rot. Bonds6

About 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (PubChem CID 4957856) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
PubChem CID4957856
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23N3O4S/c1-3-29-19-10-6-9-18(14-19)22(28)24-23(31)26-25-21(27)15(2)30-20-12-11-16-7-4-5-8-17(16)13-20/h4-15H,3H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyNBGZZLPERWXWCQ-UHFFFAOYSA-N
XLogP3.34
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]benzohydrazide
CID 9294538
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
CID 4940286
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (CID 4957856) is 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The InChIKey is NBGZZLPERWXWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-3-29-19-10-6-9-18(14-19)22(28)24-23(31)26-25-21(27)15(2)30-20-12-11-16-7-4-5-8-17(16)13-20/h4-15H,3H2,1-2H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide has a molecular weight of 437.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).