5-chloro-4-methoxy-2-methylbenzenecarbothioamide

C9H10ClNOS — CID 82492980

IUPAC5-chloro-4-methoxy-2-methylbenzenecarbothioamide
SMILESCOc1cc(C)c(C(N)=S)cc1Cl
InChIInChI=1S/C9H10ClNOS/c1-5-3-8(12-2)7(10)4-6(5)9(11)13/h3-4H,1-2H3,(H2,11,13)
InChIKeySSMGILBAJVJMDO-UHFFFAOYSA-N
MW215.71 g/mol
LogP2.29
Rot. Bonds2

About 5-chloro-4-methoxy-2-methylbenzenecarbothioamide

5-chloro-4-methoxy-2-methylbenzenecarbothioamide (PubChem CID 82492980) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-methylbenzenecarbothioamide
PubChem CID82492980
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name5-chloro-4-methoxy-2-methylbenzenecarbothioamide
SMILESCOc1cc(C)c(C(N)=S)cc1Cl
InChIInChI=1S/C9H10ClNOS/c1-5-3-8(12-2)7(10)4-6(5)9(11)13/h3-4H,1-2H3,(H2,11,13)
InChIKeySSMGILBAJVJMDO-UHFFFAOYSA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
2-hydroxyethyl 5-chloro-4-methoxy-2-methylbenzoate
CID 116862902
4-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116916588
5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide
CID 116827682
2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116923405
[amino-(4-methoxy-2,5-dimethylphenyl)methylidene]azanium
CID 6347166
5-chloro-4-methoxy-2-(methylamino)benzamide
CID 170992570
1-chloro-5-iodo-2-methoxy-4-methylbenzene
CID 70931532
4-chloro-5-methoxy-2-methylphenol
CID 21341377
2-amino-4,5-dimethoxybenzenecarbothioamide
CID 82673739
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
2-bromo-4-chloro-5-methoxybenzamide
CID 68605828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-methylbenzenecarbothioamide?
The IUPAC name of 5-chloro-4-methoxy-2-methylbenzenecarbothioamide (CID 82492980) is 5-chloro-4-methoxy-2-methylbenzenecarbothioamide.
What is the SMILES notation for 5-chloro-4-methoxy-2-methylbenzenecarbothioamide?
The canonical SMILES for 5-chloro-4-methoxy-2-methylbenzenecarbothioamide is COc1cc(C)c(C(N)=S)cc1Cl.
What is the InChIKey of 5-chloro-4-methoxy-2-methylbenzenecarbothioamide?
The InChIKey is SSMGILBAJVJMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-5-3-8(12-2)7(10)4-6(5)9(11)13/h3-4H,1-2H3,(H2,11,13).
What are the key properties of 5-chloro-4-methoxy-2-methylbenzenecarbothioamide?
5-chloro-4-methoxy-2-methylbenzenecarbothioamide has a molecular weight of 215.71 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-methylbenzenecarbothioamide is sourced from PubChem (CID 82492980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).