3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide

C14H16N2O2S — CID 63581352

IUPAC3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
SMILESCc1ccc(SCc2ccoc2C(=O)NN)cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyBCHUJWFVAQDMKO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.79
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide

3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 63581352) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
PubChem CID63581352
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
SMILESCc1ccc(SCc2ccoc2C(=O)NN)cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyBCHUJWFVAQDMKO-UHFFFAOYSA-N
XLogP2.79
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide (CID 63581352) is 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide is Cc1ccc(SCc2ccoc2C(=O)NN)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is BCHUJWFVAQDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 276.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 63581352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).