N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H20N2S — CID 79503235

IUPACN-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCCCNC1=NCCCCC1
InChIInChI=1S/C10H20N2S/c1-13-9-5-8-12-10-6-3-2-4-7-11-10/h2-9H2,1H3,(H,11,12)
InChIKeySPJDBROEWBRKLE-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.30
Rot. Bonds4

About N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79503235) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79503235
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC NameN-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCCCNC1=NCCCCC1
InChIInChI=1S/C10H20N2S/c1-13-9-5-8-12-10-6-3-2-4-7-11-10/h2-9H2,1H3,(H,11,12)
InChIKeySPJDBROEWBRKLE-UHFFFAOYSA-N
XLogP2.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79503235) is N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CSCCCNC1=NCCCCC1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is SPJDBROEWBRKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-13-9-5-8-12-10-6-3-2-4-7-11-10/h2-9H2,1H3,(H,11,12).
What are the key properties of N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 200.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79503235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).