(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide

C13H15N3S — CID 143719451

IUPAC(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide
SMILES[H]/N=C1C(=C\C(N)=N\C)/CCSc2ccccc2/1
InChIInChI=1S/C13H15N3S/c1-16-12(14)8-9-6-7-17-11-5-3-2-4-10(11)13(9)15/h2-5,8,15H,6-7H2,1H3,(H2,14,16)/b9-8-,15-13-
InChIKeyCWQUGTMHGGPMBG-JDQZXNMFSA-N
MW245.35 g/mol
LogP2.46
Rot. Bonds1

About (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide

(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide (PubChem CID 143719451) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide.

Molecular Properties

Compound Name(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide
PubChem CID143719451
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide
SMILES[H]/N=C1C(=C\C(N)=N\C)/CCSc2ccccc2/1
InChIInChI=1S/C13H15N3S/c1-16-12(14)8-9-6-7-17-11-5-3-2-4-10(11)13(9)15/h2-5,8,15H,6-7H2,1H3,(H2,14,16)/b9-8-,15-13-
InChIKeyCWQUGTMHGGPMBG-JDQZXNMFSA-N
XLogP2.46
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide?
The IUPAC name of (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide (CID 143719451) is (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide.
What is the SMILES notation for (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide?
The canonical SMILES for (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide is [H]/N=C1C(=C\C(N)=N\C)/CCSc2ccccc2/1.
What is the InChIKey of (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide?
The InChIKey is CWQUGTMHGGPMBG-JDQZXNMFSA-N. The full InChI is InChI=1S/C13H15N3S/c1-16-12(14)8-9-6-7-17-11-5-3-2-4-10(11)13(9)15/h2-5,8,15H,6-7H2,1H3,(H2,14,16)/b9-8-,15-13-.
What are the key properties of (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide?
(2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide has a molecular weight of 245.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-imino-2,3-dihydro-1-benzothiepin-4-ylidene)-N'-methylethanimidamide is sourced from PubChem (CID 143719451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).