N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide

C14H22N2S — CID 103734513

IUPACN'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide
SMILESCCC(CC)(C/N=C(\N)c1ccccc1)SC
InChIInChI=1S/C14H22N2S/c1-4-14(5-2,17-3)11-16-13(15)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H2,15,16)
InChIKeyVQPWIWJDTVDPTK-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.31
Rot. Bonds6

About N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide

N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide (PubChem CID 103734513) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide
PubChem CID103734513
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide
SMILESCCC(CC)(C/N=C(\N)c1ccccc1)SC
InChIInChI=1S/C14H22N2S/c1-4-14(5-2,17-3)11-16-13(15)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H2,15,16)
InChIKeyVQPWIWJDTVDPTK-UHFFFAOYSA-N
XLogP3.31
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N'-Cyanobenzenecarboximidamide
CID 270782
n-Benzylacetamidine
CID 445678
N-Phenethyl-benzamidine
CID 12511926
Benzamidine, N-benzyl-, hydrochloride
CID 200368
N-benzylbenzamidine
CID 200369
N-methylbenzenecarboximidamide hydrochloride
CID 12375797
Benzyl N-benzylcarbamimidothioate--hydrogen chloride (1/1)
CID 3056804
S3XE9QY4NU
CID 24195698
N'-benzyl-3-sulfanylpropanimidamide;hydrochloride
CID 90668662
N-Methylbenzamidine
CID 169564
Benzenecarboximidamide, N-(1,1-dimethylethyl)_
CID 181753
N-Benzyl-2-mercaptoethanimidamide
CID 426594

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide?
The IUPAC name of N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide (CID 103734513) is N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide.
What is the SMILES notation for N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide?
The canonical SMILES for N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide is CCC(CC)(C/N=C(\N)c1ccccc1)SC.
What is the InChIKey of N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide?
The InChIKey is VQPWIWJDTVDPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-14(5-2,17-3)11-16-13(15)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H2,15,16).
What are the key properties of N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide?
N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide has a molecular weight of 250.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide is sourced from PubChem (CID 103734513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).