3-benzylsulfanylbutanimidamide

C11H16N2S — CID 60915407

IUPAC3-benzylsulfanylbutanimidamide
SMILES[H]/N=C(\N)CC(C)SCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H3,12,13)
InChIKeyAWKRMKPWNGGMIL-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.63
Rot. Bonds5

About 3-benzylsulfanylbutanimidamide

3-benzylsulfanylbutanimidamide (PubChem CID 60915407) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-benzylsulfanylbutanimidamide.

Molecular Properties

Compound Name3-benzylsulfanylbutanimidamide
PubChem CID60915407
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-benzylsulfanylbutanimidamide
SMILES[H]/N=C(\N)CC(C)SCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H3,12,13)
InChIKeyAWKRMKPWNGGMIL-UHFFFAOYSA-N
XLogP2.63
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.63
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-phenylsulfanylbutanimidamide
CID 60915236
3-(2-fluorophenyl)sulfanylbutanimidamide
CID 60912658
3-phenylbutanimidamide;hydrochloride
CID 69158161
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
3-(2-methoxyphenyl)sulfanylbutanimidamide
CID 61291684
2-phenylethanimidamide
CID 27787
3-phenoxybutanimidamide
CID 114995804
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
3-(1H-benzimidazol-2-ylsulfanyl)butanimidamide
CID 60913000
4-benzylsulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710846
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylbutanimidamide?
The IUPAC name of 3-benzylsulfanylbutanimidamide (CID 60915407) is 3-benzylsulfanylbutanimidamide.
What is the SMILES notation for 3-benzylsulfanylbutanimidamide?
The canonical SMILES for 3-benzylsulfanylbutanimidamide is [H]/N=C(\N)CC(C)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylbutanimidamide?
The InChIKey is AWKRMKPWNGGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H3,12,13).
What are the key properties of 3-benzylsulfanylbutanimidamide?
3-benzylsulfanylbutanimidamide has a molecular weight of 208.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylbutanimidamide is sourced from PubChem (CID 60915407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).