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

C10H12ClNO2S — CID 115169836

IUPAC(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
SMILESCOc1c(C)cc(Cl)cc1N(C)C(=O)S
InChIInChI=1S/C10H12ClNO2S/c1-6-4-7(11)5-8(9(6)14-3)12(2)10(13)15/h4-5H,1-3H3,(H,13,15)
InChIKeyABEHJEGAVQMKRL-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.14
Rot. Bonds2

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

(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid (PubChem CID 115169836) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
PubChem CID115169836
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
SMILESCOc1c(C)cc(Cl)cc1N(C)C(=O)S
InChIInChI=1S/C10H12ClNO2S/c1-6-4-7(11)5-8(9(6)14-3)12(2)10(13)15/h4-5H,1-3H3,(H,13,15)
InChIKeyABEHJEGAVQMKRL-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
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

3-amino-N-(5-chloro-2-methoxy-3-methylphenyl)-N-methylpropanamide
CID 82499843
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
CID 115223816
N-(3,5-dichloro-2-methoxyphenyl)-N-methylcarbamoyl chloride
CID 115194513
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
3-(5-chloro-2-methoxy-N,3-dimethylanilino)propan-1-ol
CID 115216751
(2-methoxy-3,5-dimethylphenyl)-methylcarbamic acid
CID 115170741
2-N-(5-chloro-2-methoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039901
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine
CID 115201119
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 82293509

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid?
The IUPAC name of (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid (CID 115169836) is (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid.
What is the SMILES notation for (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid?
The canonical SMILES for (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid is COc1c(C)cc(Cl)cc1N(C)C(=O)S.
What is the InChIKey of (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid?
The InChIKey is ABEHJEGAVQMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-6-4-7(11)5-8(9(6)14-3)12(2)10(13)15/h4-5H,1-3H3,(H,13,15).
What are the key properties of (5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid?
(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid has a molecular weight of 245.73 g/mol, XLogP of 3.14, 2 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)-methylcarbamothioic S-acid is sourced from PubChem (CID 115169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).