2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid

C16H22N2O5S — CID 140523075

IUPAC2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
SMILESCOc1ccc(NC(=S)NC(CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-12-9-7-11(8-10-12)17-16(24)18-13(15(21)22)5-3-2-4-6-14(19)20/h7-10,13H,2-6H2,1H3,(H,19,20)(H,21,22)(H2,17,18,24)
InChIKeyBKMNATOFQXUCNQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.47
Rot. Bonds10

About 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid

2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid (PubChem CID 140523075) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
PubChem CID140523075
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
SMILESCOc1ccc(NC(=S)NC(CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-12-9-7-11(8-10-12)17-16(24)18-13(15(21)22)5-3-2-4-6-14(19)20/h7-10,13H,2-6H2,1H3,(H,19,20)(H,21,22)(H2,17,18,24)
InChIKeyBKMNATOFQXUCNQ-UHFFFAOYSA-N
XLogP2.47
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid (CID 140523075) is 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid is COc1ccc(NC(=S)NC(CCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid?
The InChIKey is BKMNATOFQXUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-23-12-9-7-11(8-10-12)17-16(24)18-13(15(21)22)5-3-2-4-6-14(19)20/h7-10,13H,2-6H2,1H3,(H,19,20)(H,21,22)(H2,17,18,24).
What are the key properties of 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid?
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid has a molecular weight of 354.43 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid is sourced from PubChem (CID 140523075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).