N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide

C16H16IN3O3S — CID 21216550

IUPACN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ncc(I)cc1C
InChIInChI=1S/C16H16IN3O3S/c1-9-7-10(17)8-18-14(9)19-16(24)20-15(21)13-11(22-2)5-4-6-12(13)23-3/h4-8H,1-3H3,(H2,18,19,20,21,24)
InChIKeyMVHOYEFQTBEYQK-UHFFFAOYSA-N
MW457.29 g/mol
LogP3.14
Rot. Bonds4

About N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 21216550) has the molecular formula C16H16IN3O3S and a molecular weight of 457.29 g/mol. Its IUPAC name is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID21216550
Molecular FormulaC16H16IN3O3S
Molecular Weight457.29 g/mol
Exact Mass457.00
IUPAC NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ncc(I)cc1C
InChIInChI=1S/C16H16IN3O3S/c1-9-7-10(17)8-18-14(9)19-16(24)20-15(21)13-11(22-2)5-4-6-12(13)23-3/h4-8H,1-3H3,(H2,18,19,20,21,24)
InChIKeyMVHOYEFQTBEYQK-UHFFFAOYSA-N
XLogP3.14
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3,4,5-trimethoxybenzamide
CID 4681073
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21216515
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
CID 21216525
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17335731
2,3-dichloro-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 21216561
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2-methylpropanamide
CID 21216507
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17099481
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide (CID 21216550) is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ncc(I)cc1C.
What is the InChIKey of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is MVHOYEFQTBEYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O3S/c1-9-7-10(17)8-18-14(9)19-16(24)20-15(21)13-11(22-2)5-4-6-12(13)23-3/h4-8H,1-3H3,(H2,18,19,20,21,24).
What are the key properties of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 457.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 21216550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).