2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid

C11H13NO4S — CID 88601716

IUPAC2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC(=S)N(C)C)c1
InChIInChI=1S/C11H13NO4S/c1-12(2)11(17)16-9-6-7(15-3)4-5-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyDZZSDLMNGMMXQT-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.62
Rot. Bonds3

About 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid

2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid (PubChem CID 88601716) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid
PubChem CID88601716
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC(=S)N(C)C)c1
InChIInChI=1S/C11H13NO4S/c1-12(2)11(17)16-9-6-7(15-3)4-5-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyDZZSDLMNGMMXQT-UHFFFAOYSA-N
XLogP1.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
CID 81300432
4-methoxy-2-pyridin-4-yloxybenzoic acid
CID 58236553
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 61488783
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-[ethyl(methyl)amino]-4-methoxybenzoic acid
CID 81304499

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid?
The IUPAC name of 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid (CID 88601716) is 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid?
The canonical SMILES for 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(OC(=S)N(C)C)c1.
What is the InChIKey of 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid?
The InChIKey is DZZSDLMNGMMXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12(2)11(17)16-9-6-7(15-3)4-5-8(9)10(13)14/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid?
2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid is sourced from PubChem (CID 88601716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).