[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine

C18H26N2S — CID 117487447

IUPAC[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine
SMILESCC(C)(C)c1nc2ccc(C3(CN)CCCCC3)cc2s1
InChIInChI=1S/C18H26N2S/c1-17(2,3)16-20-14-8-7-13(11-15(14)21-16)18(12-19)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,19H2,1-3H3
InChIKeyPWRKRVRSIXWEBZ-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.75
Rot. Bonds2

About [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine

[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine (PubChem CID 117487447) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine
PubChem CID117487447
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine
SMILESCC(C)(C)c1nc2ccc(C3(CN)CCCCC3)cc2s1
InChIInChI=1S/C18H26N2S/c1-17(2,3)16-20-14-8-7-13(11-15(14)21-16)18(12-19)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,19H2,1-3H3
InChIKeyPWRKRVRSIXWEBZ-UHFFFAOYSA-N
XLogP4.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid
CID 117467701
[1-(2-tert-butyl-3H-benzimidazol-5-yl)cyclopentyl]methanamine
CID 117431672
[1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclohexyl]methanamine
CID 117462140
[1-(2-tert-butyl-1-methylbenzimidazol-5-yl)cyclohexyl]methanamine
CID 117482514
[1-(6-methyl-1,3-benzothiazol-2-yl)cyclopentyl]methanamine
CID 115433690
[1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopentyl]methanamine
CID 117434048
[1-(3,4-dimethylphenyl)cyclohexyl]methanamine
CID 62899225
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777762
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
[1-(4-tert-butylphenyl)cyclobutyl]methanamine
CID 43378542
[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine
CID 117405805
2-(6-tert-butyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 84633257

Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine?
The IUPAC name of [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine (CID 117487447) is [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine?
The canonical SMILES for [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine is CC(C)(C)c1nc2ccc(C3(CN)CCCCC3)cc2s1.
What is the InChIKey of [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine?
The InChIKey is PWRKRVRSIXWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-17(2,3)16-20-14-8-7-13(11-15(14)21-16)18(12-19)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,19H2,1-3H3.
What are the key properties of [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine?
[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine has a molecular weight of 302.49 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine is sourced from PubChem (CID 117487447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).