[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine

C16H29N3S — CID 62410513

IUPAC[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine
SMILESCc1cc(SC2CC(C(C)(C)C)CCC2CN)n(C)n1
InChIInChI=1S/C16H29N3S/c1-11-8-15(19(5)18-11)20-14-9-13(16(2,3)4)7-6-12(14)10-17/h8,12-14H,6-7,9-10,17H2,1-5H3
InChIKeyVKYPFEOYTVWZJJ-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.61
Rot. Bonds3

About [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine

[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine (PubChem CID 62410513) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine
PubChem CID62410513
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine
SMILESCc1cc(SC2CC(C(C)(C)C)CCC2CN)n(C)n1
InChIInChI=1S/C16H29N3S/c1-11-8-15(19(5)18-11)20-14-9-13(16(2,3)4)7-6-12(14)10-17/h8,12-14H,6-7,9-10,17H2,1-5H3
InChIKeyVKYPFEOYTVWZJJ-UHFFFAOYSA-N
XLogP3.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine (CID 62410513) is [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine is Cc1cc(SC2CC(C(C)(C)C)CCC2CN)n(C)n1.
What is the InChIKey of [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine?
The InChIKey is VKYPFEOYTVWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-11-8-15(19(5)18-11)20-14-9-13(16(2,3)4)7-6-12(14)10-17/h8,12-14H,6-7,9-10,17H2,1-5H3.
What are the key properties of [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine?
[4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine has a molecular weight of 295.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)sulfanylcyclohexyl]methanamine is sourced from PubChem (CID 62410513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).