N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide

C20H24N2O3S — CID 17095199

IUPACN-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCC)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-3-5-13-25-18-8-6-7-16(14-18)21-20(26)22-19(23)15-9-11-17(12-10-15)24-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,21,22,23,26)
InChIKeyKJHKDSUEMCLVSG-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.39
Rot. Bonds8

About N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide

N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 17095199) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID17095199
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCC)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-3-5-13-25-18-8-6-7-16(14-18)21-20(26)22-19(23)15-9-11-17(12-10-15)24-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,21,22,23,26)
InChIKeyKJHKDSUEMCLVSG-UHFFFAOYSA-N
XLogP4.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide (CID 17095199) is N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide is CCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCC)cc2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is KJHKDSUEMCLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-5-13-25-18-8-6-7-16(14-18)21-20(26)22-19(23)15-9-11-17(12-10-15)24-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,21,22,23,26).
What are the key properties of N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide?
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 372.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17095199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).