N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine

C15H22N2S2 — CID 21196957

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
SMILESCCCCCC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-4-5-8-11-15(2,3)17-19-14-16-12-9-6-7-10-13(12)18-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyHYTVXGJWOSUMEI-UHFFFAOYSA-N
MW294.49 g/mol
LogP5.25
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine (PubChem CID 21196957) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
PubChem CID21196957
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
SMILESCCCCCC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-4-5-8-11-15(2,3)17-19-14-16-12-9-6-7-10-13(12)18-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyHYTVXGJWOSUMEI-UHFFFAOYSA-N
XLogP5.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine
CID 87210910
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine
CID 18937869
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
CID 151672568
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine (CID 21196957) is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine is CCCCCC(C)(C)NSc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine?
The InChIKey is HYTVXGJWOSUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-4-5-8-11-15(2,3)17-19-14-16-12-9-6-7-10-13(12)18-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine has a molecular weight of 294.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine is sourced from PubChem (CID 21196957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).