2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide

C13H20N2OS — CID 79631000

IUPAC2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
SMILESCc1cccc(CSCC(C)(C)C(=O)NN)c1
InChIInChI=1S/C13H20N2OS/c1-10-5-4-6-11(7-10)8-17-9-13(2,3)12(16)15-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyUNHSQDXJFHFNSG-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.24
Rot. Bonds5

About 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide

2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide (PubChem CID 79631000) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
PubChem CID79631000
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
SMILESCc1cccc(CSCC(C)(C)C(=O)NN)c1
InChIInChI=1S/C13H20N2OS/c1-10-5-4-6-11(7-10)8-17-9-13(2,3)12(16)15-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyUNHSQDXJFHFNSG-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
5-methyl-4-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63581065
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
2-[(3-methylphenyl)methylsulfanylmethyl]furan-3-carbohydrazide
CID 63580531
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide?
The IUPAC name of 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide (CID 79631000) is 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide.
What is the SMILES notation for 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide?
The canonical SMILES for 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide is Cc1cccc(CSCC(C)(C)C(=O)NN)c1.
What is the InChIKey of 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide?
The InChIKey is UNHSQDXJFHFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-5-4-6-11(7-10)8-17-9-13(2,3)12(16)15-14/h4-7H,8-9,14H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide?
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide has a molecular weight of 252.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide is sourced from PubChem (CID 79631000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).