7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine

C12H14N2S — CID 135218682

IUPAC7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine
SMILESNC1=CCCCN=C1Sc1ccccc1
InChIInChI=1S/C12H14N2S/c13-11-8-4-5-9-14-12(11)15-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9,13H2
InChIKeyNUQSTZZDXKYMOL-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.81
Rot. Bonds1

About 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine

7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine (PubChem CID 135218682) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine.

Molecular Properties

Compound Name7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine
PubChem CID135218682
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine
SMILESNC1=CCCCN=C1Sc1ccccc1
InChIInChI=1S/C12H14N2S/c13-11-8-4-5-9-14-12(11)15-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9,13H2
InChIKeyNUQSTZZDXKYMOL-UHFFFAOYSA-N
XLogP2.81
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine?
The IUPAC name of 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine (CID 135218682) is 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine.
What is the SMILES notation for 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine?
The canonical SMILES for 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine is NC1=CCCCN=C1Sc1ccccc1.
What is the InChIKey of 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine?
The InChIKey is NUQSTZZDXKYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c13-11-8-4-5-9-14-12(11)15-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9,13H2.
What are the key properties of 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine?
7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine has a molecular weight of 218.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylsulfanyl-3,4-dihydro-2H-azepin-6-amine is sourced from PubChem (CID 135218682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).