2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid

C19H20N2O5S — CID 42603458

IUPAC2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
SMILESCOc1ccc(C)cc1NC(=S)OCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-12-7-8-16(25-2)15(11-12)21-19(27)26-10-9-20-17(22)13-5-3-4-6-14(13)18(23)24/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,27)(H,23,24)
InChIKeyGUBKDYSSWDOPPO-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid

2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid (PubChem CID 42603458) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
PubChem CID42603458
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
SMILESCOc1ccc(C)cc1NC(=S)OCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-12-7-8-16(25-2)15(11-12)21-19(27)26-10-9-20-17(22)13-5-3-4-6-14(13)18(23)24/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,27)(H,23,24)
InChIKeyGUBKDYSSWDOPPO-UHFFFAOYSA-N
XLogP2.85
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.85
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

2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
CID 5278696
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-2-methylbenzamide
CID 28917301
1-N-(2-methoxyethyl)-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109045188
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]benzamide
CID 9098271
N-(2-methoxyethyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 2876194
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 9215526
N-[3-(2,5-dimethylanilino)-3-oxopropyl]-2-methoxybenzamide
CID 26500169
2-fluoro-N-[2-(2-methoxy-4-methylphenoxy)ethyl]benzamide
CID 113101791
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
2-(2-amino-2-oxoethoxy)-N-(2-methoxy-5-methylphenyl)benzamide
CID 9453585

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid (CID 42603458) is 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid is COc1ccc(C)cc1NC(=S)OCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid?
The InChIKey is GUBKDYSSWDOPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-7-8-16(25-2)15(11-12)21-19(27)26-10-9-20-17(22)13-5-3-4-6-14(13)18(23)24/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,27)(H,23,24).
What are the key properties of 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid?
2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-5-methylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 42603458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).