3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid

C21H18N2O4S — CID 2028855

IUPAC3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C21H18N2O4S/c1-12-15(20(25)26)8-5-9-17(12)22-21(28)23-19(24)16-10-13-6-3-4-7-14(13)11-18(16)27-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyPBQSCEQFVASBQP-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.98
Rot. Bonds4

About 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid

3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid (PubChem CID 2028855) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
PubChem CID2028855
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C21H18N2O4S/c1-12-15(20(25)26)8-5-9-17(12)22-21(28)23-19(24)16-10-13-6-3-4-7-14(13)11-18(16)27-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyPBQSCEQFVASBQP-UHFFFAOYSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid (CID 2028855) is 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is PBQSCEQFVASBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-12-15(20(25)26)8-5-9-17(12)22-21(28)23-19(24)16-10-13-6-3-4-7-14(13)11-18(16)27-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 394.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 2028855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).