N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C14H17IN2S — CID 114178851

IUPACN-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESIc1ccc(NC2=NC3CCCCC3CS2)cc1
InChIInChI=1S/C14H17IN2S/c15-11-5-7-12(8-6-11)16-14-17-13-4-2-1-3-10(13)9-18-14/h5-8,10,13H,1-4,9H2,(H,16,17)
InChIKeyCGWPWLXBZUAYLB-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.36
Rot. Bonds1

About N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 114178851) has the molecular formula C14H17IN2S and a molecular weight of 372.28 g/mol. Its IUPAC name is N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID114178851
Molecular FormulaC14H17IN2S
Molecular Weight372.28 g/mol
Exact Mass372.02
IUPAC NameN-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESIc1ccc(NC2=NC3CCCCC3CS2)cc1
InChIInChI=1S/C14H17IN2S/c15-11-5-7-12(8-6-11)16-14-17-13-4-2-1-3-10(13)9-18-14/h5-8,10,13H,1-4,9H2,(H,16,17)
InChIKeyCGWPWLXBZUAYLB-UHFFFAOYSA-N
XLogP4.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 114178851) is N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Ic1ccc(NC2=NC3CCCCC3CS2)cc1.
What is the InChIKey of N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is CGWPWLXBZUAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2S/c15-11-5-7-12(8-6-11)16-14-17-13-4-2-1-3-10(13)9-18-14/h5-8,10,13H,1-4,9H2,(H,16,17).
What are the key properties of N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 372.28 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 114178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).