N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

C18H17N3O3S — CID 17355897

IUPACN-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-10-11-24-16-5-3-2-4-15(16)17(22)21-18(25)20-14-8-6-13(12-19)7-9-14/h2-9H,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyABMIEQVJKBMCDI-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.71
Rot. Bonds6

About N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17355897) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17355897
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-10-11-24-16-5-3-2-4-15(16)17(22)21-18(25)20-14-8-6-13(12-19)7-9-14/h2-9H,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyABMIEQVJKBMCDI-UHFFFAOYSA-N
XLogP2.71
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355902
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17355897) is N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is ABMIEQVJKBMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-10-11-24-16-5-3-2-4-15(16)17(22)21-18(25)20-14-8-6-13(12-19)7-9-14/h2-9H,10-11H2,1H3,(H2,20,21,22,25).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 355.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).