(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid

C11H15NO3S — CID 115170104

IUPAC(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1ccc(CN(C)C(=O)S)c(OC)c1
InChIInChI=1S/C11H15NO3S/c1-12(11(13)16)7-8-4-5-9(14-2)6-10(8)15-3/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeyKXTVYCOXBXHXNF-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.19
Rot. Bonds4

About (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid

(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid (PubChem CID 115170104) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
PubChem CID115170104
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1ccc(CN(C)C(=O)S)c(OC)c1
InChIInChI=1S/C11H15NO3S/c1-12(11(13)16)7-8-4-5-9(14-2)6-10(8)15-3/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeyKXTVYCOXBXHXNF-UHFFFAOYSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170143
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140783
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 112790479
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7930585
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32893963
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-(4-aminophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119682696
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 119682698

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid?
The IUPAC name of (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid (CID 115170104) is (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid is COc1ccc(CN(C)C(=O)S)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid?
The InChIKey is KXTVYCOXBXHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-12(11(13)16)7-8-4-5-9(14-2)6-10(8)15-3/h4-6H,7H2,1-3H3,(H,13,16).
What are the key properties of (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid?
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid has a molecular weight of 241.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).