3,5-dimethylbenzenecarbothiohydrazide

C9H12N2S — CID 131049133

IUPAC3,5-dimethylbenzenecarbothiohydrazide
SMILESCc1cc(C)cc(C(=S)NN)c1
InChIInChI=1S/C9H12N2S/c1-6-3-7(2)5-8(4-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKeyVUYFSZXMBNAHTH-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.44
Rot. Bonds1

About 3,5-dimethylbenzenecarbothiohydrazide

3,5-dimethylbenzenecarbothiohydrazide (PubChem CID 131049133) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3,5-dimethylbenzenecarbothiohydrazide.

Molecular Properties

Compound Name3,5-dimethylbenzenecarbothiohydrazide
PubChem CID131049133
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3,5-dimethylbenzenecarbothiohydrazide
SMILESCc1cc(C)cc(C(=S)NN)c1
InChIInChI=1S/C9H12N2S/c1-6-3-7(2)5-8(4-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKeyVUYFSZXMBNAHTH-UHFFFAOYSA-N
XLogP1.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzenecarbothiohydrazide?
The IUPAC name of 3,5-dimethylbenzenecarbothiohydrazide (CID 131049133) is 3,5-dimethylbenzenecarbothiohydrazide.
What is the SMILES notation for 3,5-dimethylbenzenecarbothiohydrazide?
The canonical SMILES for 3,5-dimethylbenzenecarbothiohydrazide is Cc1cc(C)cc(C(=S)NN)c1.
What is the InChIKey of 3,5-dimethylbenzenecarbothiohydrazide?
The InChIKey is VUYFSZXMBNAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-3-7(2)5-8(4-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12).
What are the key properties of 3,5-dimethylbenzenecarbothiohydrazide?
3,5-dimethylbenzenecarbothiohydrazide has a molecular weight of 180.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzenecarbothiohydrazide is sourced from PubChem (CID 131049133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).