methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate

C18H26INO3S — CID 22116537

IUPACmethyl 5-iodo-2-(nonoxycarbothioylamino)benzoate
SMILESCCCCCCCCCOC(=S)Nc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C18H26INO3S/c1-3-4-5-6-7-8-9-12-23-18(24)20-16-11-10-14(19)13-15(16)17(21)22-2/h10-11,13H,3-9,12H2,1-2H3,(H,20,24)
InChIKeyBOAVCEZWFMWLBS-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.54
Rot. Bonds10

About methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate

methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate (PubChem CID 22116537) has the molecular formula C18H26INO3S and a molecular weight of 463.38 g/mol. Its IUPAC name is methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-iodo-2-(nonoxycarbothioylamino)benzoate
PubChem CID22116537
Molecular FormulaC18H26INO3S
Molecular Weight463.38 g/mol
Exact Mass463.07
IUPAC Namemethyl 5-iodo-2-(nonoxycarbothioylamino)benzoate
SMILESCCCCCCCCCOC(=S)Nc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C18H26INO3S/c1-3-4-5-6-7-8-9-12-23-18(24)20-16-11-10-14(19)13-15(16)17(21)22-2/h10-11,13H,3-9,12H2,1-2H3,(H,20,24)
InChIKeyBOAVCEZWFMWLBS-UHFFFAOYSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
hexadecyl 4-iodobenzoate
CID 68623259
methyl 5-iodo-2-propoxybenzoate
CID 69136629
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
5-iodo-2-pentoxybenzoic acid
CID 82996012
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate?
The IUPAC name of methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate (CID 22116537) is methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate.
What is the SMILES notation for methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate?
The canonical SMILES for methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate is CCCCCCCCCOC(=S)Nc1ccc(I)cc1C(=O)OC.
What is the InChIKey of methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate?
The InChIKey is BOAVCEZWFMWLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26INO3S/c1-3-4-5-6-7-8-9-12-23-18(24)20-16-11-10-14(19)13-15(16)17(21)22-2/h10-11,13H,3-9,12H2,1-2H3,(H,20,24).
What are the key properties of methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate?
methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate has a molecular weight of 463.38 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate is sourced from PubChem (CID 22116537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).