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

C21H18IN3O2S — CID 17115038

IUPACN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1I
InChIInChI=1S/C21H18IN3O2S/c1-14-18(22)11-12-19(23-14)24-21(28)25-20(26)16-7-9-17(10-8-16)27-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H2,23,24,25,26,28)
InChIKeyAVTFECPPAAAMKN-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.70
Rot. Bonds5

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

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17115038) has the molecular formula C21H18IN3O2S and a molecular weight of 503.37 g/mol. Its IUPAC name is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17115038
Molecular FormulaC21H18IN3O2S
Molecular Weight503.37 g/mol
Exact Mass503.02
IUPAC NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1I
InChIInChI=1S/C21H18IN3O2S/c1-14-18(22)11-12-19(23-14)24-21(28)25-20(26)16-7-9-17(10-8-16)27-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H2,23,24,25,26,28)
InChIKeyAVTFECPPAAAMKN-UHFFFAOYSA-N
XLogP4.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.70
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-propoxybenzamide
CID 22783177
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1294776
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17104557
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2-methoxybenzamide
CID 22778616
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide (CID 17115038) is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide is Cc1nc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1I.
What is the InChIKey of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is AVTFECPPAAAMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3O2S/c1-14-18(22)11-12-19(23-14)24-21(28)25-20(26)16-7-9-17(10-8-16)27-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H2,23,24,25,26,28).
What are the key properties of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide?
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 503.37 g/mol, XLogP of 4.70, 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-phenylmethoxybenzamide is sourced from PubChem (CID 17115038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).