2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide

C16H12ClN3O2S — CID 920631

IUPAC2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2S/c17-12-5-7-13(8-6-12)22-10-15(21)20-16(23)19-14-4-2-1-3-11(14)9-18/h1-8H,10H2,(H2,19,20,21,23)
InChIKeyADXUZQYDCZYZCS-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.10
Rot. Bonds4

About 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide

2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide (PubChem CID 920631) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
PubChem CID920631
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2S/c17-12-5-7-13(8-6-12)22-10-15(21)20-16(23)19-14-4-2-1-3-11(14)9-18/h1-8H,10H2,(H2,19,20,21,23)
InChIKeyADXUZQYDCZYZCS-UHFFFAOYSA-N
XLogP3.10
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
CID 832792
2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520
N-(2-cyanophenyl)-2-(3,5-dichlorophenoxy)acetamide
CID 26216328
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
N-(2-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670915
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
N-[(2-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 884926
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide (CID 920631) is 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide is N#Cc1ccccc1NC(=S)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is ADXUZQYDCZYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-12-5-7-13(8-6-12)22-10-15(21)20-16(23)19-14-4-2-1-3-11(14)9-18/h1-8H,10H2,(H2,19,20,21,23).
What are the key properties of 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide?
2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 345.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 920631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).