N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide

C13H9Cl2N3OS — CID 13415572

IUPACN-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)nc1Cl)c1ccccc1
InChIInChI=1S/C13H9Cl2N3OS/c14-10-7-6-9(11(15)17-10)16-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19,20)
InChIKeyWTTXVRLJTSDMJZ-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.52
Rot. Bonds2

About N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide

N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide (PubChem CID 13415572) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
PubChem CID13415572
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC NameN-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)nc1Cl)c1ccccc1
InChIInChI=1S/C13H9Cl2N3OS/c14-10-7-6-9(11(15)17-10)16-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19,20)
InChIKeyWTTXVRLJTSDMJZ-UHFFFAOYSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.52
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

N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
2,6-dichloro-N-[(2-chlorophenyl)carbamothioyl]pyridine-4-carboxamide
CID 2774104
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-(phenanthren-9-ylcarbamothioyl)benzamide
CID 1479750
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
4-cyano-N-(2,6-dichloro-3-pyridinyl)benzamide
CID 89406457
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide
CID 11078231
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-(2-benzoyl-6-chloro-3-pyridinyl)benzamide
CID 21448723
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide (CID 13415572) is N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)nc1Cl)c1ccccc1.
What is the InChIKey of N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide?
The InChIKey is WTTXVRLJTSDMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c14-10-7-6-9(11(15)17-10)16-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19,20).
What are the key properties of N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide?
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide has a molecular weight of 326.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 13415572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).