N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine

C15H23NS2 — CID 113474406

IUPACN-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCCSCCCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C15H23NS2/c1-2-17-10-3-11-18-15-8-4-13(5-9-15)12-16-14-6-7-14/h4-5,8-9,14,16H,2-3,6-7,10-12H2,1H3
InChIKeyWJBQQEKDQJOBFA-UHFFFAOYSA-N
MW281.49 g/mol
LogP4.17
Rot. Bonds9

About N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 113474406) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID113474406
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC NameN-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCCSCCCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C15H23NS2/c1-2-17-10-3-11-18-15-8-4-13(5-9-15)12-16-14-6-7-14/h4-5,8-9,14,16H,2-3,6-7,10-12H2,1H3
InChIKeyWJBQQEKDQJOBFA-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine
CID 107010315
N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63805871
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-N-methylpropanamide
CID 113384882
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497079
4-(3-ethylsulfanylpropylsulfanyl)phenol
CID 115649843
N-[(4-ethylphenyl)sulfanylmethyl]cyclopropanamine
CID 117032934
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine (CID 113474406) is N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine is CCSCCCSc1ccc(CNC2CC2)cc1.
What is the InChIKey of N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is WJBQQEKDQJOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-2-17-10-3-11-18-15-8-4-13(5-9-15)12-16-14-6-7-14/h4-5,8-9,14,16H,2-3,6-7,10-12H2,1H3.
What are the key properties of N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 281.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 113474406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).