(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid

C11H15NO2S — CID 115169975

IUPAC(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
SMILESCOc1c(C)cc(C)cc1CNC(=O)S
InChIInChI=1S/C11H15NO2S/c1-7-4-8(2)10(14-3)9(5-7)6-12-11(13)15/h4-5H,6H2,1-3H3,(H2,12,13,15)
InChIKeyORNIJCZQVNQLPZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.45
Rot. Bonds3

About (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid

(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid (PubChem CID 115169975) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid.

Molecular Properties

Compound Name(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
PubChem CID115169975
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
SMILESCOc1c(C)cc(C)cc1CNC(=O)S
InChIInChI=1S/C11H15NO2S/c1-7-4-8(2)10(14-3)9(5-7)6-12-11(13)15/h4-5H,6H2,1-3H3,(H2,12,13,15)
InChIKeyORNIJCZQVNQLPZ-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177212
4-methoxy-N-[(2-methoxy-3,5-dimethylphenyl)methyl]benzamide
CID 110782841
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
1-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115182693
2-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]butanamide
CID 115186984
1-cyano-N-[(2-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115181583
ethane;N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethanamine;propane
CID 176965315
2-(4-fluorophenoxy)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]acetamide
CID 110782859
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid?
The IUPAC name of (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid (CID 115169975) is (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid.
What is the SMILES notation for (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid?
The canonical SMILES for (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid is COc1c(C)cc(C)cc1CNC(=O)S.
What is the InChIKey of (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid?
The InChIKey is ORNIJCZQVNQLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-4-8(2)10(14-3)9(5-7)6-12-11(13)15/h4-5H,6H2,1-3H3,(H2,12,13,15).
What are the key properties of (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid?
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid has a molecular weight of 225.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid is sourced from PubChem (CID 115169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).