6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one

C13H17N3OS — CID 115206766

IUPAC6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCCNC3CC3)cc2N1
InChIInChI=1S/C13H17N3OS/c17-13-8-18-12-4-3-10(7-11(12)16-13)15-6-5-14-9-1-2-9/h3-4,7,9,14-15H,1-2,5-6,8H2,(H,16,17)
InChIKeyTWMDSSPFGOINHW-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.89
Rot. Bonds5

About 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one

6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 115206766) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
PubChem CID115206766
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCCNC3CC3)cc2N1
InChIInChI=1S/C13H17N3OS/c17-13-8-18-12-4-3-10(7-11(12)16-13)15-6-5-14-9-1-2-9/h3-4,7,9,14-15H,1-2,5-6,8H2,(H,16,17)
InChIKeyTWMDSSPFGOINHW-UHFFFAOYSA-N
XLogP1.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
6-[(4-hydroxycyclohexyl)amino]-4H-1,4-benzothiazin-3-one
CID 106593973
2-(cyclopentylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 60850681
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
CID 115203617
6-[(3-aminocyclopentyl)amino]-4H-1,4-benzothiazin-3-one
CID 79461552
6-[(4-propan-2-ylcyclohexyl)amino]-4H-1,4-benzothiazin-3-one
CID 62703701
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one (CID 115206766) is 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCCNC3CC3)cc2N1.
What is the InChIKey of 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is TWMDSSPFGOINHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-13-8-18-12-4-3-10(7-11(12)16-13)15-6-5-14-9-1-2-9/h3-4,7,9,14-15H,1-2,5-6,8H2,(H,16,17).
What are the key properties of 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one?
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 263.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115206766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).