3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

C20H22N2O5S — CID 29079757

IUPAC3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C20H22N2O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)22-20(28)21-16-12-14(19(24)25)8-9-17(16)26-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25)(H2,21,22,23,28)
InChIKeyZRPLUNBOJKERIY-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.70
Rot. Bonds8

About 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 29079757) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
PubChem CID29079757
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C20H22N2O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)22-20(28)21-16-12-14(19(24)25)8-9-17(16)26-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25)(H2,21,22,23,28)
InChIKeyZRPLUNBOJKERIY-UHFFFAOYSA-N
XLogP3.70
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (CID 29079757) is 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)c1.
What is the InChIKey of 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is ZRPLUNBOJKERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)22-20(28)21-16-12-14(19(24)25)8-9-17(16)26-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25)(H2,21,22,23,28).
What are the key properties of 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 29079757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).