N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide

C14H12ClN3O2S — CID 54788297

IUPACN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-20-11-5-2-9(3-6-11)13(19)18-14(21)17-10-4-7-12(15)16-8-10/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyJCWIQSPHTANYAB-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.87
Rot. Bonds3

About N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide

N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 54788297) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
PubChem CID54788297
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-20-11-5-2-9(3-6-11)13(19)18-14(21)17-10-4-7-12(15)16-8-10/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyJCWIQSPHTANYAB-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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Related Compounds

methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54791443
6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59786831
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-(6-chloro-3-pyridinyl)-4-ethoxybenzamide
CID 54787908
1-(6-chloro-3-pyridinyl)-3-(2,4-dimethoxyphenyl)thiourea
CID 23737762
4-butoxy-N-(6-chloro-3-pyridinyl)benzamide
CID 54787952
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
N-(6-chloro-3-pyridinyl)-4-(2-methylpropoxy)benzamide
CID 54787953
2-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54788233

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide (CID 54788297) is N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is JCWIQSPHTANYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-20-11-5-2-9(3-6-11)13(19)18-14(21)17-10-4-7-12(15)16-8-10/h2-8H,1H3,(H2,17,18,19,21).
What are the key properties of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide?
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-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-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 54788297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).