2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide

C14H11Cl2N3OS — CID 54788250

IUPAC2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)nc1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-3-1-9(2-4-10)7-13(20)19-14(21)18-11-5-6-12(16)17-8-11/h1-6,8H,7H2,(H2,18,19,20,21)
InChIKeyLTAHXOZIXXQUHX-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide (PubChem CID 54788250) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
PubChem CID54788250
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)nc1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-3-1-9(2-4-10)7-13(20)19-14(21)18-11-5-6-12(16)17-8-11/h1-6,8H,7H2,(H2,18,19,20,21)
InChIKeyLTAHXOZIXXQUHX-UHFFFAOYSA-N
XLogP3.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(4-propoxyphenyl)carbamothioyl]acetamide
CID 4943277
2-(4-chlorophenyl)-N-[(3-hydroxyphenyl)carbamothioyl]acetamide
CID 4939207
4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)carbamothioyl]acetamide
CID 17098382
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
CID 26160978
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54791443
2-(4-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154881
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 889519

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide (CID 54788250) is 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)nc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide?
The InChIKey is LTAHXOZIXXQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c15-10-3-1-9(2-4-10)7-13(20)19-14(21)18-11-5-6-12(16)17-8-11/h1-6,8H,7H2,(H2,18,19,20,21).
What are the key properties of 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide has a molecular weight of 340.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide is sourced from PubChem (CID 54788250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).