3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

C18H24N2O2S2 — CID 91473338

IUPAC3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCc1cccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)c1
InChIInChI=1S/C18H24N2O2S2/c1-13-6-5-7-15(12-13)20-16-8-3-4-9-17(16)23-18(24(20,21)22)14(2)10-11-19/h3-9,12,14,18,21-22H,10-11,19H2,1-2H3
InChIKeyUGLDPKKMKAXZAT-UHFFFAOYSA-N
MW364.54 g/mol
LogP5.22
Rot. Bonds4

About 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (PubChem CID 91473338) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.

Molecular Properties

Compound Name3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
PubChem CID91473338
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCc1cccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)c1
InChIInChI=1S/C18H24N2O2S2/c1-13-6-5-7-15(12-13)20-16-8-3-4-9-17(16)23-18(24(20,21)22)14(2)10-11-19/h3-9,12,14,18,21-22H,10-11,19H2,1-2H3
InChIKeyUGLDPKKMKAXZAT-UHFFFAOYSA-N
XLogP5.22
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
CID 91544553
2-[3-(3-methylphenyl)imidazol-4-yl]propan-1-amine
CID 83886796
[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
CID 82023955
6-amino-4-methyl-1-(3-methylphenyl)hexan-1-one
CID 116581619
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
[1-(3-methylphenyl)-5-propan-2-ylpyrazol-3-yl]methanamine
CID 82081655
2-[1,3-bis(3-methylphenyl)imidazolidin-2-yl]phenol
CID 56698595
4-amino-2-(3-methylphenyl)butan-1-ol
CID 115015469
4-methyl-5-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-amine
CID 104681774
N'-[1-(3-methylphenyl)-5-phenylpyrazol-4-yl]ethane-1,2-diamine
CID 117210689
[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 82076540
3-(3-methylphenyl)pentan-1-amine
CID 82074944

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The IUPAC name of 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (CID 91473338) is 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.
What is the SMILES notation for 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The canonical SMILES for 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is Cc1cccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)c1.
What is the InChIKey of 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The InChIKey is UGLDPKKMKAXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13-6-5-7-15(12-13)20-16-8-3-4-9-17(16)23-18(24(20,21)22)14(2)10-11-19/h3-9,12,14,18,21-22H,10-11,19H2,1-2H3.
What are the key properties of 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine has a molecular weight of 364.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is sourced from PubChem (CID 91473338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).