N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide

C15H14IN3O2S — CID 21216525

IUPACN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1
InChIInChI=1S/C15H14IN3O2S/c1-9-6-11(16)8-17-13(9)18-15(22)19-14(20)10-4-3-5-12(7-10)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22)
InChIKeyTUGIKZAJRDICHZ-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.13
Rot. Bonds3

About N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide

N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide (PubChem CID 21216525) has the molecular formula C15H14IN3O2S and a molecular weight of 427.27 g/mol. Its IUPAC name is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
PubChem CID21216525
Molecular FormulaC15H14IN3O2S
Molecular Weight427.27 g/mol
Exact Mass426.99
IUPAC NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1
InChIInChI=1S/C15H14IN3O2S/c1-9-6-11(16)8-17-13(9)18-15(22)19-14(20)10-4-3-5-12(7-10)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22)
InChIKeyTUGIKZAJRDICHZ-UHFFFAOYSA-N
XLogP3.13
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 21216550
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4681073
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21216515
2,3-dichloro-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 21216561
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2-methylpropanamide
CID 21216507
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
CID 1396521
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
N-(5-iodo-2-methylphenyl)-3-methoxybenzamide
CID 1047120
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide (CID 21216525) is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1.
What is the InChIKey of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide?
The InChIKey is TUGIKZAJRDICHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O2S/c1-9-6-11(16)8-17-13(9)18-15(22)19-14(20)10-4-3-5-12(7-10)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22).
What are the key properties of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide?
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide has a molecular weight of 427.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 21216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).