3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine

C13H20N2S2 — CID 84640986

IUPAC3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
SMILESCSc1ccc2c(c1)SCC(C)N2CCCN
InChIInChI=1S/C13H20N2S2/c1-10-9-17-13-8-11(16-2)4-5-12(13)15(10)7-3-6-14/h4-5,8,10H,3,6-7,9,14H2,1-2H3
InChIKeyVMBFGMGBLIXYHN-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.06
Rot. Bonds4

About 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine

3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine (PubChem CID 84640986) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
PubChem CID84640986
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
SMILESCSc1ccc2c(c1)SCC(C)N2CCCN
InChIInChI=1S/C13H20N2S2/c1-10-9-17-13-8-11(16-2)4-5-12(13)15(10)7-3-6-14/h4-5,8,10H,3,6-7,9,14H2,1-2H3
InChIKeyVMBFGMGBLIXYHN-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine 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 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The IUPAC name of 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine (CID 84640986) is 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The canonical SMILES for 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine is CSc1ccc2c(c1)SCC(C)N2CCCN.
What is the InChIKey of 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The InChIKey is VMBFGMGBLIXYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-10-9-17-13-8-11(16-2)4-5-12(13)15(10)7-3-6-14/h4-5,8,10H,3,6-7,9,14H2,1-2H3.
What are the key properties of 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine has a molecular weight of 268.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine is sourced from PubChem (CID 84640986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).