2,4-dimethylbenzenecarbothioamide

C9H11NS — CID 2517680

IUPAC2,4-dimethylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H2,10,11)
InChIKeyUQGIEZGCCUAUGR-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.94
Rot. Bonds1

About 2,4-dimethylbenzenecarbothioamide

2,4-dimethylbenzenecarbothioamide (PubChem CID 2517680) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,4-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name2,4-dimethylbenzenecarbothioamide
PubChem CID2517680
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,4-dimethylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H2,10,11)
InChIKeyUQGIEZGCCUAUGR-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethylbenzeneethanamine
CID 211415
4-Ethylbenzenecarbothioamide
CID 2525970
4-(Propan-2-yl)benzene-1-carbothioamide
CID 2078831
3-Methylbenzenecarbothioamide
CID 736826
4-Methylbenzenecarbothioamide
CID 737209
2,5-Dimethylbenzylamine
CID 66735
2,4-Dimethylbenzylamine
CID 66761
Benzenemethanamine, 3,4-dimethyl-
CID 66888
Naphthalene-2-carbothioamide
CID 2800333
(2,3-Dimethylphenyl)methanamine
CID 2800811
2-(4-Methylphenyl)ethanethioamide
CID 2806791
Naphthalene-1-carbothioamide
CID 3981658

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzenecarbothioamide?
The IUPAC name of 2,4-dimethylbenzenecarbothioamide (CID 2517680) is 2,4-dimethylbenzenecarbothioamide.
What is the SMILES notation for 2,4-dimethylbenzenecarbothioamide?
The canonical SMILES for 2,4-dimethylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzenecarbothioamide?
The InChIKey is UQGIEZGCCUAUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H2,10,11).
What are the key properties of 2,4-dimethylbenzenecarbothioamide?
2,4-dimethylbenzenecarbothioamide has a molecular weight of 165.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzenecarbothioamide is sourced from PubChem (CID 2517680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).