N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine

C13H18N2S — CID 107803721

IUPACN-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
SMILESCC(C)(C)CCNc1ccc2ncsc2c1
InChIInChI=1S/C13H18N2S/c1-13(2,3)6-7-14-10-4-5-11-12(8-10)16-9-15-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyFJYPAJDSMTZPPD-UHFFFAOYSA-N
MW234.37 g/mol
LogP4.14
Rot. Bonds3

About N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine

N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine (PubChem CID 107803721) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
PubChem CID107803721
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
SMILESCC(C)(C)CCNc1ccc2ncsc2c1
InChIInChI=1S/C13H18N2S/c1-13(2,3)6-7-14-10-4-5-11-12(8-10)16-9-15-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyFJYPAJDSMTZPPD-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethoxyethyl)-1,3-benzothiazol-6-amine
CID 107804703
5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939102
N-(2-methylhexan-2-yl)-1,3-benzothiazol-6-amine
CID 134342554
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
methyl 4-(1,3-benzothiazol-6-ylamino)butanoate
CID 107804839
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
N-(2-methylpentyl)-1,3-benzothiazol-6-amine
CID 107803861
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol
CID 107804909

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine (CID 107803721) is N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine is CC(C)(C)CCNc1ccc2ncsc2c1.
What is the InChIKey of N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine?
The InChIKey is FJYPAJDSMTZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-13(2,3)6-7-14-10-4-5-11-12(8-10)16-9-15-11/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine?
N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine has a molecular weight of 234.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107803721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).