3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

C20H23N3O3S — CID 17197743

IUPAC3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C20H23N3O3S/c1-4-26-17-10-6-8-15(12-17)19(25)23-20(27)22-16-9-5-7-14(11-16)18(24)21-13(2)3/h5-13H,4H2,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyOGXLNNCFTYUNOW-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.35
Rot. Bonds6

About 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 17197743) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID17197743
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C20H23N3O3S/c1-4-26-17-10-6-8-15(12-17)19(25)23-20(27)22-16-9-5-7-14(11-16)18(24)21-13(2)3/h5-13H,4H2,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyOGXLNNCFTYUNOW-UHFFFAOYSA-N
XLogP3.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-[(3-ethoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197485
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 17197743) is 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)c1.
What is the InChIKey of 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is OGXLNNCFTYUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-26-17-10-6-8-15(12-17)19(25)23-20(27)22-16-9-5-7-14(11-16)18(24)21-13(2)3/h5-13H,4H2,1-3H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 385.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 17197743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).