3-tert-butylsulfanyl-2-phenylpropanimidamide

C13H20N2S — CID 64536103

IUPAC3-tert-butylsulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSC(C)(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-13(2,3)16-9-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H3,14,15)
InChIKeyGWKUGRBTJJFXHW-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.24
Rot. Bonds4

About 3-tert-butylsulfanyl-2-phenylpropanimidamide

3-tert-butylsulfanyl-2-phenylpropanimidamide (PubChem CID 64536103) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-tert-butylsulfanyl-2-phenylpropanimidamide
PubChem CID64536103
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-tert-butylsulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSC(C)(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-13(2,3)16-9-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H3,14,15)
InChIKeyGWKUGRBTJJFXHW-UHFFFAOYSA-N
XLogP3.24
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-tert-butylsulfanyl-2-phenylpropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
3-(2-methoxyethylsulfanyl)-2-phenylpropanimidamide
CID 64537302
3-(cyclopentylmethylsulfanyl)-2-phenylpropanimidamide
CID 64535909
3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
CID 107780467
3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide
CID 64536706
2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231759
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
CID 64535906
3-(dibutylamino)-2-phenylpropanimidamide
CID 64537683
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
3-(3,4-dimethylpyrrolidin-1-yl)-2-phenylpropanimidamide
CID 79188347
3-[methyl(oxan-4-yl)amino]-2-phenylpropanimidamide
CID 64536474

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-2-phenylpropanimidamide?
The IUPAC name of 3-tert-butylsulfanyl-2-phenylpropanimidamide (CID 64536103) is 3-tert-butylsulfanyl-2-phenylpropanimidamide.
What is the SMILES notation for 3-tert-butylsulfanyl-2-phenylpropanimidamide?
The canonical SMILES for 3-tert-butylsulfanyl-2-phenylpropanimidamide is [H]/N=C(\N)C(CSC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-tert-butylsulfanyl-2-phenylpropanimidamide?
The InChIKey is GWKUGRBTJJFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-13(2,3)16-9-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H3,14,15).
What are the key properties of 3-tert-butylsulfanyl-2-phenylpropanimidamide?
3-tert-butylsulfanyl-2-phenylpropanimidamide has a molecular weight of 236.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-2-phenylpropanimidamide is sourced from PubChem (CID 64536103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).