N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C17H18IN3O4S — CID 4681073

IUPACN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc(OC)c1OC
InChIInChI=1S/C17H18IN3O4S/c1-9-5-11(18)8-19-15(9)20-17(26)21-16(22)10-6-12(23-2)14(25-4)13(7-10)24-3/h5-8H,1-4H3,(H2,19,20,21,22,26)
InChIKeyRGHFILVSHVXFKT-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.15
Rot. Bonds5

About N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 4681073) has the molecular formula C17H18IN3O4S and a molecular weight of 487.32 g/mol. Its IUPAC name is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID4681073
Molecular FormulaC17H18IN3O4S
Molecular Weight487.32 g/mol
Exact Mass487.01
IUPAC NameN-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc(OC)c1OC
InChIInChI=1S/C17H18IN3O4S/c1-9-5-11(18)8-19-15(9)20-17(26)21-16(22)10-6-12(23-2)14(25-4)13(7-10)24-3/h5-8H,1-4H3,(H2,19,20,21,22,26)
InChIKeyRGHFILVSHVXFKT-UHFFFAOYSA-N
XLogP3.15
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxybenzamide
CID 21216525
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21216515
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2-methylpropanamide
CID 21216507
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
2,3-dichloro-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 21216561
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 4681073) is N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc(OC)c1OC.
What is the InChIKey of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is RGHFILVSHVXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O4S/c1-9-5-11(18)8-19-15(9)20-17(26)21-16(22)10-6-12(23-2)14(25-4)13(7-10)24-3/h5-8H,1-4H3,(H2,19,20,21,22,26).
What are the key properties of N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 487.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4681073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).