6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione

C19H23N7S2 — CID 175263686

IUPAC6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione
SMILESCC(C)CCCC(N)n1c(-c2nc3ccccc3s2)nc2c(N)[nH]c(=S)nc21
InChIInChI=1S/C19H23N7S2/c1-10(2)6-5-9-13(20)26-16-14(15(21)24-19(27)25-16)23-17(26)18-22-11-7-3-4-8-12(11)28-18/h3-4,7-8,10,13H,5-6,9,20H2,1-2H3,(H3,21,24,25,27)
InChIKeyPJXIILHLUFEGJY-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.63
Rot. Bonds6

About 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione

6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione (PubChem CID 175263686) has the molecular formula C19H23N7S2 and a molecular weight of 413.58 g/mol. Its IUPAC name is 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione
PubChem CID175263686
Molecular FormulaC19H23N7S2
Molecular Weight413.58 g/mol
Exact Mass413.15
IUPAC Name6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione
SMILESCC(C)CCCC(N)n1c(-c2nc3ccccc3s2)nc2c(N)[nH]c(=S)nc21
InChIInChI=1S/C19H23N7S2/c1-10(2)6-5-9-13(20)26-16-14(15(21)24-19(27)25-16)23-17(26)18-22-11-7-3-4-8-12(11)28-18/h3-4,7-8,10,13H,5-6,9,20H2,1-2H3,(H3,21,24,25,27)
InChIKeyPJXIILHLUFEGJY-UHFFFAOYSA-N
XLogP4.63
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
CID 66768018
6-amino-9-benzyl-8-methyl-1H-purine-2-thione
CID 90376874
1-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 61338213
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione
CID 888950
8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
CID 135891340
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propan-2-amine
CID 170891330
1-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanol
CID 55184370
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione (CID 175263686) is 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione is CC(C)CCCC(N)n1c(-c2nc3ccccc3s2)nc2c(N)[nH]c(=S)nc21.
What is the InChIKey of 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione?
The InChIKey is PJXIILHLUFEGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S2/c1-10(2)6-5-9-13(20)26-16-14(15(21)24-19(27)25-16)23-17(26)18-22-11-7-3-4-8-12(11)28-18/h3-4,7-8,10,13H,5-6,9,20H2,1-2H3,(H3,21,24,25,27).
What are the key properties of 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione?
6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione has a molecular weight of 413.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(1-amino-5-methylhexyl)-8-(1,3-benzothiazol-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 175263686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).