N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide

C18H20N2O2S — CID 1226906

IUPACN-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-2-22-16-11-7-6-10-15(16)19-18(23)20-17(21)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H2,19,20,21,23)
InChIKeyAZRPWXHFTWJKFA-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.53
Rot. Bonds6

About N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 1226906) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID1226906
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-2-22-16-11-7-6-10-15(16)19-18(23)20-17(21)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H2,19,20,21,23)
InChIKeyAZRPWXHFTWJKFA-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide (CID 1226906) is N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide is CCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is AZRPWXHFTWJKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-22-16-11-7-6-10-15(16)19-18(23)20-17(21)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 328.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 1226906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).