4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide

C12H13N3OS2 — CID 63579999

IUPAC4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
SMILESCc1cccc(SCc2csc(C(=O)NN)n2)c1
InChIInChI=1S/C12H13N3OS2/c1-8-3-2-4-10(5-8)17-6-9-7-18-12(14-9)11(16)15-13/h2-5,7H,6,13H2,1H3,(H,15,16)
InChIKeyPDLRZNMTFRCLIT-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.35
Rot. Bonds4

About 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide

4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide (PubChem CID 63579999) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
PubChem CID63579999
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
SMILESCc1cccc(SCc2csc(C(=O)NN)n2)c1
InChIInChI=1S/C12H13N3OS2/c1-8-3-2-4-10(5-8)17-6-9-7-18-12(14-9)11(16)15-13/h2-5,7H,6,13H2,1H3,(H,15,16)
InChIKeyPDLRZNMTFRCLIT-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 79148538
4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63581953
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63580507
4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide
CID 63580249
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63582766
methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574100
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 79515830
2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 46083230
4-(pyrimidin-4-ylsulfanylmethyl)-1,3-thiazole-2-carbohydrazide
CID 63696092
4-[(2-amino-2-methylpropyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 66229682

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide?
The IUPAC name of 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide (CID 63579999) is 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide is Cc1cccc(SCc2csc(C(=O)NN)n2)c1.
What is the InChIKey of 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide?
The InChIKey is PDLRZNMTFRCLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-8-3-2-4-10(5-8)17-6-9-7-18-12(14-9)11(16)15-13/h2-5,7H,6,13H2,1H3,(H,15,16).
What are the key properties of 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide?
4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide has a molecular weight of 279.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 63579999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).