(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol

C18H34F2N2OS — CID 175636119

IUPAC(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol
SMILESCC(C)N1CCN(CC(F)(F)CC2CCC(O[C@H](C)S)CC2)CC1
InChIInChI=1S/C18H34F2N2OS/c1-14(2)22-10-8-21(9-11-22)13-18(19,20)12-16-4-6-17(7-5-16)23-15(3)24/h14-17,24H,4-13H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyNRCFVNBBFGUTFE-GTPINHCMSA-N
MW364.55 g/mol
LogP3.89
Rot. Bonds7

About (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol

(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol (PubChem CID 175636119) has the molecular formula C18H34F2N2OS and a molecular weight of 364.55 g/mol. Its IUPAC name is (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol.

Molecular Properties

Compound Name(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol
PubChem CID175636119
Molecular FormulaC18H34F2N2OS
Molecular Weight364.55 g/mol
Exact Mass364.24
IUPAC Name(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol
SMILESCC(C)N1CCN(CC(F)(F)CC2CCC(O[C@H](C)S)CC2)CC1
InChIInChI=1S/C18H34F2N2OS/c1-14(2)22-10-8-21(9-11-22)13-18(19,20)12-16-4-6-17(7-5-16)23-15(3)24/h14-17,24H,4-13H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyNRCFVNBBFGUTFE-GTPINHCMSA-N
XLogP3.89
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol with MolForge

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Related Compounds

1-[(3R)-3-methyl-4-(4-propan-2-yloxycyclohexyl)butyl]-4-propan-2-ylpiperazine
CID 170375311
1-[2-methyl-4-(4-propan-2-yloxycyclohexyl)butan-2-yl]-4-propan-2-ylpiperazine
CID 170372805
1-(2,2-difluoropropyl)-4-propan-2-yloxypiperidine;ethane
CID 176693193
1-[(3R)-4-(4-methoxycyclohexyl)-3-methylbutyl]-4-propan-2-ylpiperazine
CID 175636192
(2S)-4-propan-2-yl-1-[3-(4-propan-2-yloxycyclohexyl)propyl]-2-(trifluoromethyl)piperazine
CID 170372986
1-[1-(2,2-difluoro-3-methylbutyl)piperidin-4-yl]-4-propan-2-ylpiperazine
CID 170586111
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
CID 139475378
1-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-4-propan-2-ylpiperazine
CID 177062108
1-(2,2-difluorobut-3-enyl)-4-propan-2-yloxycyclohexane
CID 170569334
4-butan-2-yloxy-1-(2,2,2-trifluoroethyl)piperidine
CID 177031923
1-[2,2-difluoro-3-(oxan-4-yl)propyl]piperazine
CID 116840550
1-propan-2-yl-4-[(1-prop-1-en-2-ylpiperidin-4-yl)methyl]piperazine
CID 167125945

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol?
The IUPAC name of (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol (CID 175636119) is (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol.
What is the SMILES notation for (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol?
The canonical SMILES for (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol is CC(C)N1CCN(CC(F)(F)CC2CCC(O[C@H](C)S)CC2)CC1.
What is the InChIKey of (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol?
The InChIKey is NRCFVNBBFGUTFE-GTPINHCMSA-N. The full InChI is InChI=1S/C18H34F2N2OS/c1-14(2)22-10-8-21(9-11-22)13-18(19,20)12-16-4-6-17(7-5-16)23-15(3)24/h14-17,24H,4-13H2,1-3H3/t15-,16?,17?/m0/s1.
What are the key properties of (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol?
(1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol has a molecular weight of 364.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2,2-difluoro-3-(4-propan-2-ylpiperazin-1-yl)propyl]cyclohexyl]oxyethanethiol is sourced from PubChem (CID 175636119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).