[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

C16H32N2S — CID 61419869

IUPAC[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C16H32N2S/c1-15(2,3)14-5-7-16(13-17,8-6-14)18-9-4-11-19-12-10-18/h14H,4-13,17H2,1-3H3
InChIKeyDHQMPZDANFHGRG-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.36
Rot. Bonds2

About [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (PubChem CID 61419869) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
PubChem CID61419869
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C16H32N2S/c1-15(2,3)14-5-7-16(13-17,8-6-14)18-9-4-11-19-12-10-18/h14H,4-13,17H2,1-3H3
InChIKeyDHQMPZDANFHGRG-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (CID 61419869) is [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The InChIKey is DHQMPZDANFHGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-15(2,3)14-5-7-16(13-17,8-6-14)18-9-4-11-19-12-10-18/h14H,4-13,17H2,1-3H3.
What are the key properties of [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
[4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine has a molecular weight of 284.51 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 61419869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).