[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine

C12H23FN2S — CID 115055716

IUPAC[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine
SMILESNCC1(F)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23FN2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2
InChIKeyBBMRRPPRMRYJCB-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.03
Rot. Bonds2

About [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine

[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine (PubChem CID 115055716) has the molecular formula C12H23FN2S and a molecular weight of 246.39 g/mol. Its IUPAC name is [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine
PubChem CID115055716
Molecular FormulaC12H23FN2S
Molecular Weight246.39 g/mol
Exact Mass246.16
IUPAC Name[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine
SMILESNCC1(F)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23FN2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2
InChIKeyBBMRRPPRMRYJCB-UHFFFAOYSA-N
XLogP2.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Difluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115049257
[1-(1,1-Dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
CID 115051331
4-(Fluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115055747
4-(1,4-Thiazepan-4-ylmethyl)cyclohexan-1-amine
CID 61419057
[4-(Azepan-1-yl)thian-4-yl]methanamine
CID 61562953
4-(3-Piperidin-4-ylpropyl)-1,4-thiazepane
CID 62212359
4-(2-Piperidin-3-ylethyl)-1,4-thiazepane
CID 62358049
[3-(Azepan-1-yl)thian-3-yl]methanamine
CID 62871123
3-(1,4-Thiazepan-4-ylmethyl)cyclohexan-1-amine
CID 63047328
[3-(4-Methylazepan-1-yl)thian-3-yl]methanamine
CID 63622948
[4-(4-Methylazepan-1-yl)thian-4-yl]methanamine
CID 63624798
[3-(2-Methylazepan-1-yl)thian-3-yl]methanamine
CID 64133438

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine?
The IUPAC name of [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine (CID 115055716) is [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine?
The canonical SMILES for [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine is NCC1(F)CCCN(C2CCSCC2)CC1.
What is the InChIKey of [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine?
The InChIKey is BBMRRPPRMRYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2.
What are the key properties of [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine?
[4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine has a molecular weight of 246.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(thian-4-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 115055716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).