[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine

C14H28N2S — CID 104689235

IUPAC[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine
SMILESCCC1CCCCCN1C1(CN)CCSCC1
InChIInChI=1S/C14H28N2S/c1-2-13-6-4-3-5-9-16(13)14(12-15)7-10-17-11-8-14/h13H,2-12,15H2,1H3
InChIKeyQBMJKVLJKNVFSM-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.87
Rot. Bonds3

About [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine

[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine (PubChem CID 104689235) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine.

Molecular Properties

Compound Name[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine
PubChem CID104689235
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine
SMILESCCC1CCCCCN1C1(CN)CCSCC1
InChIInChI=1S/C14H28N2S/c1-2-13-6-4-3-5-9-16(13)14(12-15)7-10-17-11-8-14/h13H,2-12,15H2,1H3
InChIKeyQBMJKVLJKNVFSM-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-ethylpiperidin-1-yl)-1-methylpiperidin-4-yl]methanamine
CID 43266395
[1-(2-ethylpiperidin-1-yl)-4-propan-2-ylcyclohexyl]methanamine
CID 63470394
[4-ethyl-1-(2-ethylpiperidin-1-yl)cycloheptyl]methanamine
CID 65088511
[3-(2-ethylazepan-1-yl)oxolan-3-yl]methanamine
CID 104689369
[8-(2-ethylpyrrolidin-1-yl)spiro[4.5]decan-8-yl]methanamine
CID 114818062
[1-(2-ethylpiperidin-1-yl)-3-methoxycyclobutyl]methanamine
CID 106821751
[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
CID 104689394
[3-(2-ethylpiperidin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63921849
[1-(2-ethylpiperidin-1-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64758210
[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine
CID 83227600
[1-(2-ethylpyrrolidin-1-yl)-3-methylcyclohexyl]methanamine
CID 60974436
[1-(2-ethylpiperidin-1-yl)-3-(2-methylpropyl)cyclohexyl]methanamine
CID 107428917

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine?
The IUPAC name of [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine (CID 104689235) is [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine.
What is the SMILES notation for [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine?
The canonical SMILES for [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine is CCC1CCCCCN1C1(CN)CCSCC1.
What is the InChIKey of [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine?
The InChIKey is QBMJKVLJKNVFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-2-13-6-4-3-5-9-16(13)14(12-15)7-10-17-11-8-14/h13H,2-12,15H2,1H3.
What are the key properties of [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine?
[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine has a molecular weight of 256.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylazepan-1-yl)thian-4-yl]methanamine is sourced from PubChem (CID 104689235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).