N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide

C16H20N4S2 — CID 44546584

IUPACN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
SMILESCNCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C16H20N4S2/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19)
InChIKeyRCCUTHJBDBDXNI-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.92
Rot. Bonds5

About N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide (PubChem CID 44546584) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
PubChem CID44546584
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC NameN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
SMILESCNCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C16H20N4S2/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19)
InChIKeyRCCUTHJBDBDXNI-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide (CID 44546584) is N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide is CNCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide?
The InChIKey is RCCUTHJBDBDXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19).
What are the key properties of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide?
N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide has a molecular weight of 332.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 44546584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).