S-(2,5-dimethylphenyl) carbamothioate

C9H11NOS — CID 117035966

IUPACS-(2,5-dimethylphenyl) carbamothioate
SMILESCc1ccc(C)c(SC(N)=O)c1
InChIInChI=1S/C9H11NOS/c1-6-3-4-7(2)8(5-6)12-9(10)11/h3-5H,1-2H3,(H2,10,11)
InChIKeyZTAJKHAVLDMQTB-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.47
Rot. Bonds1

About S-(2,5-dimethylphenyl) carbamothioate

S-(2,5-dimethylphenyl) carbamothioate (PubChem CID 117035966) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is S-(2,5-dimethylphenyl) carbamothioate.

Molecular Properties

Compound NameS-(2,5-dimethylphenyl) carbamothioate
PubChem CID117035966
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameS-(2,5-dimethylphenyl) carbamothioate
SMILESCc1ccc(C)c(SC(N)=O)c1
InChIInChI=1S/C9H11NOS/c1-6-3-4-7(2)8(5-6)12-9(10)11/h3-5H,1-2H3,(H2,10,11)
InChIKeyZTAJKHAVLDMQTB-UHFFFAOYSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-2-phenylacetamide
CID 18138315
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
1-(2,5-dimethylphenyl)sulfanylethanamine
CID 117032475
1-[5-(2,5-dimethylphenyl)sulfanylfuran-2-yl]ethanone
CID 104651891
S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
CID 20800496
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
5-amino-3-chloro-2-(2,5-dimethylphenyl)sulfanylbenzamide
CID 107198489
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939
4-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710913

Frequently Asked Questions

What is the IUPAC name of S-(2,5-dimethylphenyl) carbamothioate?
The IUPAC name of S-(2,5-dimethylphenyl) carbamothioate (CID 117035966) is S-(2,5-dimethylphenyl) carbamothioate.
What is the SMILES notation for S-(2,5-dimethylphenyl) carbamothioate?
The canonical SMILES for S-(2,5-dimethylphenyl) carbamothioate is Cc1ccc(C)c(SC(N)=O)c1.
What is the InChIKey of S-(2,5-dimethylphenyl) carbamothioate?
The InChIKey is ZTAJKHAVLDMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-3-4-7(2)8(5-6)12-9(10)11/h3-5H,1-2H3,(H2,10,11).
What are the key properties of S-(2,5-dimethylphenyl) carbamothioate?
S-(2,5-dimethylphenyl) carbamothioate has a molecular weight of 181.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,5-dimethylphenyl) carbamothioate is sourced from PubChem (CID 117035966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).