(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine

C20H19N3S — CID 145198830

IUPAC(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine
SMILES[H]/N=C/Cc1ccccc1SNN1/C=C\C=C/C(=C)c2ccccc21
InChIInChI=1S/C20H19N3S/c1-16-8-6-7-15-23(19-11-4-3-10-18(16)19)22-24-20-12-5-2-9-17(20)13-14-21/h2-12,14-15,21-22H,1,13H2/b8-6-,15-7-,21-14+
InChIKeyLVQOQPOFHYPEOU-AYAGAPPPSA-N
MW333.46 g/mol
LogP4.99
Rot. Bonds5

About (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine

(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine (PubChem CID 145198830) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine.

Molecular Properties

Compound Name(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine
PubChem CID145198830
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine
SMILES[H]/N=C/Cc1ccccc1SNN1/C=C\C=C/C(=C)c2ccccc21
InChIInChI=1S/C20H19N3S/c1-16-8-6-7-15-23(19-11-4-3-10-18(16)19)22-24-20-12-5-2-9-17(20)13-14-21/h2-12,14-15,21-22H,1,13H2/b8-6-,15-7-,21-14+
InChIKeyLVQOQPOFHYPEOU-AYAGAPPPSA-N
XLogP4.99
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline
CID 145136895
1H-1-benzazepine;1,2-benzothiazepine
CID 161901947

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine?
The IUPAC name of (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine (CID 145198830) is (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine.
What is the SMILES notation for (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine?
The canonical SMILES for (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine is [H]/N=C/Cc1ccccc1SNN1/C=C\C=C/C(=C)c2ccccc21.
What is the InChIKey of (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine?
The InChIKey is LVQOQPOFHYPEOU-AYAGAPPPSA-N. The full InChI is InChI=1S/C20H19N3S/c1-16-8-6-7-15-23(19-11-4-3-10-18(16)19)22-24-20-12-5-2-9-17(20)13-14-21/h2-12,14-15,21-22H,1,13H2/b8-6-,15-7-,21-14+.
What are the key properties of (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine?
(2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine has a molecular weight of 333.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[2-(2-iminoethyl)phenyl]sulfanyl-6-methylidene-1-benzazocin-1-amine is sourced from PubChem (CID 145198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).