(2-chloro-4-methoxyphenyl)carbamothioic S-acid

C8H8ClNO2S — CID 115169707

IUPAC(2-chloro-4-methoxyphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)c(Cl)c1
InChIInChI=1S/C8H8ClNO2S/c1-12-5-2-3-7(6(9)4-5)10-8(11)13/h2-4H,1H3,(H2,10,11,13)
InChIKeyQNZDCNTVALRISP-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.81
Rot. Bonds2

About (2-chloro-4-methoxyphenyl)carbamothioic S-acid

(2-chloro-4-methoxyphenyl)carbamothioic S-acid (PubChem CID 115169707) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is (2-chloro-4-methoxyphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2-chloro-4-methoxyphenyl)carbamothioic S-acid
PubChem CID115169707
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name(2-chloro-4-methoxyphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)c(Cl)c1
InChIInChI=1S/C8H8ClNO2S/c1-12-5-2-3-7(6(9)4-5)10-8(11)13/h2-4H,1H3,(H2,10,11,13)
InChIKeyQNZDCNTVALRISP-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.81
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

N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
1-amino-N-(2-chloro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115189617
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
N-(2-chloro-4-methoxyphenyl)-2-propylsulfonylacetamide
CID 86857982
N-(2-chloro-4-hydroxyphenyl)-4-methoxybenzamide;N-(2-chloro-4-methoxyphenyl)-4-methoxybenzamide
CID 86605166
N-(2-chloro-4-methoxyphenyl)-4-methoxybutanamide
CID 86858023
1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181821
4-bromo-N-(2-chloro-4-methoxyphenyl)-3,5-dimethoxybenzamide
CID 60597741
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
N-(2-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 86857924
N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 86860337

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methoxyphenyl)carbamothioic S-acid?
The IUPAC name of (2-chloro-4-methoxyphenyl)carbamothioic S-acid (CID 115169707) is (2-chloro-4-methoxyphenyl)carbamothioic S-acid.
What is the SMILES notation for (2-chloro-4-methoxyphenyl)carbamothioic S-acid?
The canonical SMILES for (2-chloro-4-methoxyphenyl)carbamothioic S-acid is COc1ccc(NC(=O)S)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methoxyphenyl)carbamothioic S-acid?
The InChIKey is QNZDCNTVALRISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-12-5-2-3-7(6(9)4-5)10-8(11)13/h2-4H,1H3,(H2,10,11,13).
What are the key properties of (2-chloro-4-methoxyphenyl)carbamothioic S-acid?
(2-chloro-4-methoxyphenyl)carbamothioic S-acid has a molecular weight of 217.68 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methoxyphenyl)carbamothioic S-acid is sourced from PubChem (CID 115169707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).