[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine

C16H32N2S — CID 107453837

IUPAC[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine
SMILESCC1CCC(CN)(N2CCSC(C)(C)CC2)CC1C
InChIInChI=1S/C16H32N2S/c1-13-5-6-16(12-17,11-14(13)2)18-8-7-15(3,4)19-10-9-18/h13-14H,5-12,17H2,1-4H3
InChIKeyDPFUQMQEEACWEC-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.36
Rot. Bonds2

About [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine

[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine (PubChem CID 107453837) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine
PubChem CID107453837
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine
SMILESCC1CCC(CN)(N2CCSC(C)(C)CC2)CC1C
InChIInChI=1S/C16H32N2S/c1-13-5-6-16(12-17,11-14(13)2)18-8-7-15(3,4)19-10-9-18/h13-14H,5-12,17H2,1-4H3
InChIKeyDPFUQMQEEACWEC-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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Related Compounds

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine
CID 107454297
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 107454254
[1-(4-ethylpiperazin-1-yl)-3,4-dimethylcyclohexyl]methanamine
CID 64745247
[3,4-dimethyl-1-(3-propylpyrrolidin-1-yl)cyclohexyl]methanamine
CID 113417179
[1-(4,4-dimethylpiperidin-1-yl)-3-methylcyclopentyl]methanamine
CID 64500940
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
CID 107453906
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
CID 107453908
[3,4-dimethyl-1-(2,2,6-trimethylmorpholin-4-yl)cyclohexyl]methanamine
CID 64745449
[3,4-dimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclohexyl]methanamine
CID 81199459
[3,4-dimethyl-1-(2-methylpyrrolidin-1-yl)cyclohexyl]methanamine
CID 64746034
[1-(2-ethyl-5-methylpyrrolidin-1-yl)-3,4-dimethylcyclohexyl]methanamine
CID 83226884
[3,4-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]methanamine
CID 64745260

Frequently Asked Questions

What is the IUPAC name of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine (CID 107453837) is [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine is CC1CCC(CN)(N2CCSC(C)(C)CC2)CC1C.
What is the InChIKey of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine?
The InChIKey is DPFUQMQEEACWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-13-5-6-16(12-17,11-14(13)2)18-8-7-15(3,4)19-10-9-18/h13-14H,5-12,17H2,1-4H3.
What are the key properties of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine?
[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]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 [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 107453837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).