azepin-3-ylidene(dodecylsulfanyl)methanamine

C19H32N2S — CID 151248697

IUPACazepin-3-ylidene(dodecylsulfanyl)methanamine
SMILESCCCCCCCCCCCCSC(N)=C1C=CC=CN=C1
InChIInChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(20)18-14-11-12-15-21-17-18/h11-12,14-15,17H,2-10,13,16,20H2,1H3
InChIKeyGCDSTXSKNYMQNR-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.97
Rot. Bonds12

About azepin-3-ylidene(dodecylsulfanyl)methanamine

azepin-3-ylidene(dodecylsulfanyl)methanamine (PubChem CID 151248697) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is azepin-3-ylidene(dodecylsulfanyl)methanamine.

Molecular Properties

Compound Nameazepin-3-ylidene(dodecylsulfanyl)methanamine
PubChem CID151248697
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Nameazepin-3-ylidene(dodecylsulfanyl)methanamine
SMILESCCCCCCCCCCCCSC(N)=C1C=CC=CN=C1
InChIInChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(20)18-14-11-12-15-21-17-18/h11-12,14-15,17H,2-10,13,16,20H2,1H3
InChIKeyGCDSTXSKNYMQNR-UHFFFAOYSA-N
XLogP5.97
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.97
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

ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
CID 142225858

Frequently Asked Questions

What is the IUPAC name of azepin-3-ylidene(dodecylsulfanyl)methanamine?
The IUPAC name of azepin-3-ylidene(dodecylsulfanyl)methanamine (CID 151248697) is azepin-3-ylidene(dodecylsulfanyl)methanamine.
What is the SMILES notation for azepin-3-ylidene(dodecylsulfanyl)methanamine?
The canonical SMILES for azepin-3-ylidene(dodecylsulfanyl)methanamine is CCCCCCCCCCCCSC(N)=C1C=CC=CN=C1.
What is the InChIKey of azepin-3-ylidene(dodecylsulfanyl)methanamine?
The InChIKey is GCDSTXSKNYMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(20)18-14-11-12-15-21-17-18/h11-12,14-15,17H,2-10,13,16,20H2,1H3.
What are the key properties of azepin-3-ylidene(dodecylsulfanyl)methanamine?
azepin-3-ylidene(dodecylsulfanyl)methanamine has a molecular weight of 320.55 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepin-3-ylidene(dodecylsulfanyl)methanamine is sourced from PubChem (CID 151248697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).