2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol

C12H16N2OS — CID 79246244

IUPAC2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c1-8(2)10(7-15)14-12-13-9-5-3-4-6-11(9)16-12/h3-6,8,10,15H,7H2,1-2H3,(H,13,14)
InChIKeyZXFKHVQMDFKUTA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.73
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol

2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol (PubChem CID 79246244) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
PubChem CID79246244
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c1-8(2)10(7-15)14-12-13-9-5-3-4-6-11(9)16-12/h3-6,8,10,15H,7H2,1-2H3,(H,13,14)
InChIKeyZXFKHVQMDFKUTA-UHFFFAOYSA-N
XLogP2.73
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
CID 133400238
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
1-(1,3-benzothiazol-2-ylamino)oxypropan-2-ol
CID 167929863
N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 60658936
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
N-(1-piperidin-1-ylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 54937957
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol (CID 79246244) is 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol?
The InChIKey is ZXFKHVQMDFKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)10(7-15)14-12-13-9-5-3-4-6-11(9)16-12/h3-6,8,10,15H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol?
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 79246244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).