S-(2-methylhydrazinyl) benzenecarbothioate

C8H10N2OS — CID 90998429

IUPACS-(2-methylhydrazinyl) benzenecarbothioate
SMILESCNNSC(=O)c1ccccc1
InChIInChI=1S/C8H10N2OS/c1-9-10-12-8(11)7-5-3-2-4-6-7/h2-6,9-10H,1H3
InChIKeyMDIDZAGJMYVHMJ-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.20
Rot. Bonds3

About S-(2-methylhydrazinyl) benzenecarbothioate

S-(2-methylhydrazinyl) benzenecarbothioate (PubChem CID 90998429) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is S-(2-methylhydrazinyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-methylhydrazinyl) benzenecarbothioate
PubChem CID90998429
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameS-(2-methylhydrazinyl) benzenecarbothioate
SMILESCNNSC(=O)c1ccccc1
InChIInChI=1S/C8H10N2OS/c1-9-10-12-8(11)7-5-3-2-4-6-7/h2-6,9-10H,1H3
InChIKeyMDIDZAGJMYVHMJ-UHFFFAOYSA-N
XLogP1.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(tert-butylamino) benzenecarbothioate
CID 151499955
S-benzamido 4-(methylamino)benzenecarbothioate
CID 144902853
S-[(2-methylbenzoyl)amino] benzenecarbothioate
CID 88533971
S-methylsulfanyl benzenecarbothioate
CID 15469185
N-methylbenzamide
CID 11954
S-amino benzenecarbothioate
CID 569822
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
1,2-dimethylhydrazine;diphenylmethanone;phenanthrene
CID 160628551
hydrazine;S-methylsulfanyl benzenecarbothioate
CID 174795675
Lithium benzoate, 99%
CID 57451198
(Z)-3-(methylamino)-3-phenylprop-2-enoic acid
CID 69082862
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914

Frequently Asked Questions

What is the IUPAC name of S-(2-methylhydrazinyl) benzenecarbothioate?
The IUPAC name of S-(2-methylhydrazinyl) benzenecarbothioate (CID 90998429) is S-(2-methylhydrazinyl) benzenecarbothioate.
What is the SMILES notation for S-(2-methylhydrazinyl) benzenecarbothioate?
The canonical SMILES for S-(2-methylhydrazinyl) benzenecarbothioate is CNNSC(=O)c1ccccc1.
What is the InChIKey of S-(2-methylhydrazinyl) benzenecarbothioate?
The InChIKey is MDIDZAGJMYVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-9-10-12-8(11)7-5-3-2-4-6-7/h2-6,9-10H,1H3.
What are the key properties of S-(2-methylhydrazinyl) benzenecarbothioate?
S-(2-methylhydrazinyl) benzenecarbothioate has a molecular weight of 182.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylhydrazinyl) benzenecarbothioate is sourced from PubChem (CID 90998429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).