N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine

C12H16N2O2S2 — CID 103936349

IUPACN-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
SMILESCCS(=O)(=O)CC(C)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H16N2O2S2/c1-3-18(15,16)7-9(2)14-10-4-5-11-12(6-10)17-8-13-11/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeyDQSQHTLDSWHHJZ-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.53
Rot. Bonds5

About N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine

N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine (PubChem CID 103936349) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
PubChem CID103936349
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
SMILESCCS(=O)(=O)CC(C)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H16N2O2S2/c1-3-18(15,16)7-9(2)14-10-4-5-11-12(6-10)17-8-13-11/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeyDQSQHTLDSWHHJZ-UHFFFAOYSA-N
XLogP2.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine (CID 103936349) is N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine is CCS(=O)(=O)CC(C)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine?
The InChIKey is DQSQHTLDSWHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-18(15,16)7-9(2)14-10-4-5-11-12(6-10)17-8-13-11/h4-6,8-9,14H,3,7H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine?
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine has a molecular weight of 284.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103936349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).