5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide

C10H12ClNOS — CID 116827682

IUPAC5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C10H12ClNOS/c1-6-4-9(13-3)7(5-8(6)11)10(14)12-2/h4-5H,1-3H3,(H,12,14)
InChIKeyFHVYAIFOYMOUII-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.55
Rot. Bonds2

About 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide

5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide (PubChem CID 116827682) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide
PubChem CID116827682
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C10H12ClNOS/c1-6-4-9(13-3)7(5-8(6)11)10(14)12-2/h4-5H,1-3H3,(H,12,14)
InChIKeyFHVYAIFOYMOUII-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.55
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-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
5-chloro-N-(3-hydroxypropyl)-2-methoxy-4-methylbenzamide
CID 96665044
1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
CID 134867861
1-chloro-5-methoxy-2,4-dimethylbenzene
CID 18683267
(3-aminophenyl)-(5-chloro-2-methoxy-4-methylphenyl)methanone
CID 82265129
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
CID 143337733
1-chloro-5-iodo-4-methoxy-2-methylbenzene
CID 68934334
2,4-dimethoxy-N,3-dimethylbenzenecarbothioamide
CID 116827700

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide?
The IUPAC name of 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide (CID 116827682) is 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide?
The canonical SMILES for 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide is CNC(=S)c1cc(Cl)c(C)cc1OC.
What is the InChIKey of 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide?
The InChIKey is FHVYAIFOYMOUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-6-4-9(13-3)7(5-8(6)11)10(14)12-2/h4-5H,1-3H3,(H,12,14).
What are the key properties of 5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide?
5-chloro-2-methoxy-N,4-dimethylbenzenecarbothioamide has a molecular weight of 229.73 g/mol, XLogP of 2.55, 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-N,4-dimethylbenzenecarbothioamide is sourced from PubChem (CID 116827682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).