3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide

C13H20N2S — CID 62779114

IUPAC3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(SCC(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H3,14,15)
InChIKeyKIXWVVMBVJHPDS-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.44
Rot. Bonds6

About 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide

3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide (PubChem CID 62779114) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
PubChem CID62779114
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(SCC(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H3,14,15)
InChIKeyKIXWVVMBVJHPDS-UHFFFAOYSA-N
XLogP3.44
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.44
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'}

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Related Compounds

3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770
N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 55117637
3-phenylbutanimidamide;hydrochloride
CID 69158161
3-[2-methylpropyl(propan-2-yl)amino]-3-phenylpropanimidamide
CID 55117825
3-benzylsulfanylbutanimidamide
CID 60915407
3-(4-methylpentoxy)-3-phenylpropanimidamide
CID 115002951
3-phenylsulfanylbutanimidamide
CID 60915236
3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
CID 62780267
3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
CID 63380854
3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
CID 62779768
4-amino-4-imino-2-phenylbutanoic acid
CID 139654605
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The IUPAC name of 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide (CID 62779114) is 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide is [H]/N=C(\N)CC(SCC(C)C)c1ccccc1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
The InChIKey is KIXWVVMBVJHPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10(2)9-16-12(8-13(14)15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H3,14,15).
What are the key properties of 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide?
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide has a molecular weight of 236.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide is sourced from PubChem (CID 62779114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).