N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine

C13H18N2S3 — CID 21441515

IUPACN-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(SSc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C13H18N2S3/c1-9(2)15(10(3)4)18-17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKeyZSUNYYBBKQLQPK-UHFFFAOYSA-N
MW298.50 g/mol
LogP5.07
Rot. Bonds5

About N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine

N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine (PubChem CID 21441515) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
PubChem CID21441515
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC NameN-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(SSc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C13H18N2S3/c1-9(2)15(10(3)4)18-17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKeyZSUNYYBBKQLQPK-UHFFFAOYSA-N
XLogP5.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine (CID 21441515) is N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine is CC(C)N(SSc1nc2ccccc2s1)C(C)C.
What is the InChIKey of N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine?
The InChIKey is ZSUNYYBBKQLQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c1-9(2)15(10(3)4)18-17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine?
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine has a molecular weight of 298.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 21441515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).