N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide

C17H18IN3O2S — CID 22783177

IUPACN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1
InChIInChI=1S/C17H18IN3O2S/c1-3-10-23-13-6-4-12(5-7-13)16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyXMUCIVYJHLLDSI-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.91
Rot. Bonds5

About N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide (PubChem CID 22783177) has the molecular formula C17H18IN3O2S and a molecular weight of 455.32 g/mol. Its IUPAC name is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
PubChem CID22783177
Molecular FormulaC17H18IN3O2S
Molecular Weight455.32 g/mol
Exact Mass455.02
IUPAC NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1
InChIInChI=1S/C17H18IN3O2S/c1-3-10-23-13-6-4-12(5-7-13)16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyXMUCIVYJHLLDSI-UHFFFAOYSA-N
XLogP3.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.91
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-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1294776
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2-methoxybenzamide
CID 22778616
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide
CID 17018382
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4317523

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide (CID 22783177) is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1.
What is the InChIKey of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide?
The InChIKey is XMUCIVYJHLLDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O2S/c1-3-10-23-13-6-4-12(5-7-13)16(22)21-17(24)20-15-9-8-14(18)11(2)19-15/h4-9H,3,10H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide?
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide has a molecular weight of 455.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 22783177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).