(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid

C11H14ClNO2S — CID 115170136

IUPAC(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1c(C)cc(Cl)cc1CN(C)C(=O)S
InChIInChI=1S/C11H14ClNO2S/c1-7-4-9(12)5-8(10(7)15-3)6-13(2)11(14)16/h4-5H,6H2,1-3H3,(H,14,16)
InChIKeyNTXUYJNPWUKBAT-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.14
Rot. Bonds3

About (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid

(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid (PubChem CID 115170136) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
PubChem CID115170136
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1c(C)cc(Cl)cc1CN(C)C(=O)S
InChIInChI=1S/C11H14ClNO2S/c1-7-4-9(12)5-8(10(7)15-3)6-13(2)11(14)16/h4-5H,6H2,1-3H3,(H,14,16)
InChIKeyNTXUYJNPWUKBAT-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1,3-dimethylurea
CID 115169247
2-amino-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylacetamide
CID 115151633
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199
(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
CID 115169836
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 115196670
1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115168389
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
2-(5-chloro-2-methoxy-3-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769441

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid?
The IUPAC name of (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid (CID 115170136) is (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid.
What is the SMILES notation for (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid?
The canonical SMILES for (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid is COc1c(C)cc(Cl)cc1CN(C)C(=O)S.
What is the InChIKey of (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid?
The InChIKey is NTXUYJNPWUKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7-4-9(12)5-8(10(7)15-3)6-13(2)11(14)16/h4-5H,6H2,1-3H3,(H,14,16).
What are the key properties of (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid?
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid has a molecular weight of 259.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).