1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol

C11H17N3S — CID 123763763

IUPAC1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
SMILESCCc1cnc(C)c(=NC(C)S)c(N)c1
InChIInChI=1S/C11H17N3S/c1-4-9-5-10(12)11(14-8(3)15)7(2)13-6-9/h5-6,8,15H,4H2,1-3H3,(H2,12,14)
InChIKeyWCNREYORJAEJIK-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.71
Rot. Bonds2

About 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol

1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol (PubChem CID 123763763) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol.

Molecular Properties

Compound Name1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
PubChem CID123763763
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
SMILESCCc1cnc(C)c(=NC(C)S)c(N)c1
InChIInChI=1S/C11H17N3S/c1-4-9-5-10(12)11(14-8(3)15)7(2)13-6-9/h5-6,8,15H,4H2,1-3H3,(H2,12,14)
InChIKeyWCNREYORJAEJIK-UHFFFAOYSA-N
XLogP1.71
TPSA51.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
CID 130239483
(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol
CID 144761020
(Z)-2-amino-2-(3H-azepin-4-yl)ethenethiol
CID 143328868

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol?
The IUPAC name of 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol (CID 123763763) is 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol.
What is the SMILES notation for 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol?
The canonical SMILES for 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol is CCc1cnc(C)c(=NC(C)S)c(N)c1.
What is the InChIKey of 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol?
The InChIKey is WCNREYORJAEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-4-9-5-10(12)11(14-8(3)15)7(2)13-6-9/h5-6,8,15H,4H2,1-3H3,(H2,12,14).
What are the key properties of 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol?
1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol has a molecular weight of 223.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol is sourced from PubChem (CID 123763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).