N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide

C14H12ClN3O2S — CID 768734

IUPACN-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-20-11-7-3-2-5-9(11)13(19)18-14(21)17-10-6-4-8-16-12(10)15/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyZCKLACTUTMWGMO-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.87
Rot. Bonds3

About N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide

N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 768734) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide
PubChem CID768734
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-20-11-7-3-2-5-9(11)13(19)18-14(21)17-10-6-4-8-16-12(10)15/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyZCKLACTUTMWGMO-UHFFFAOYSA-N
XLogP2.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide (CID 768734) is N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is ZCKLACTUTMWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-20-11-7-3-2-5-9(11)13(19)18-14(21)17-10-6-4-8-16-12(10)15/h2-8H,1H3,(H2,17,18,19,21).
What are the key properties of N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide?
N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 321.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 768734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).