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

C18H17N3O3S — CID 17355902

IUPACN-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C18H17N3O3S/c1-23-10-11-24-16-9-5-3-7-14(16)17(22)21-18(25)20-15-8-4-2-6-13(15)12-19/h2-9H,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyBQTYBJSIAVSQHM-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.71
Rot. Bonds6

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

N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17355902) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17355902
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C18H17N3O3S/c1-23-10-11-24-16-9-5-3-7-14(16)17(22)21-18(25)20-15-8-4-2-6-13(15)12-19/h2-9H,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyBQTYBJSIAVSQHM-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-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944408
N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355897
N-(2-cyanophenyl)-2-propoxybenzamide
CID 4947824
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17355902) is N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C#N.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is BQTYBJSIAVSQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-10-11-24-16-9-5-3-7-14(16)17(22)21-18(25)20-15-8-4-2-6-13(15)12-19/h2-9H,10-11H2,1H3,(H2,20,21,22,25).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[(2-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-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).