4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide

C13H20N2S — CID 107750263

IUPAC4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H3,14,15)
InChIKeyUPZOWEPZRFFABB-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.25
Rot. Bonds5

About 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide

4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107750263) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID107750263
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H3,14,15)
InChIKeyUPZOWEPZRFFABB-UHFFFAOYSA-N
XLogP3.25
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.25
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

4-(3-methylbutan-2-ylsulfanylmethyl)pyridine-2-carboximidamide
CID 107750271
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
CID 107746214
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 61377517
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-prop-2-enylbenzenecarboximidamide
CID 67813760
4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 66113210
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 107750263) is 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC(C)C(C)C)cc1.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is UPZOWEPZRFFABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)10(3)16-8-11-4-6-12(7-5-11)13(14)15/h4-7,9-10H,8H2,1-3H3,(H3,14,15).
What are the key properties of 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 236.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107750263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).