1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C27H53N7S+2 — CID 163166473

IUPAC1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCN(C)C1CCC(NC(=S)NCC2CC3CC[NH+]2CC3CN2CCN(C3CCCC[NH2+]3)CC2)CC1
InChIInChI=1S/C27H51N7S/c1-31(2)24-8-6-23(7-9-24)30-27(35)29-18-25-17-21-10-12-34(25)20-22(21)19-32-13-15-33(16-14-32)26-5-3-4-11-28-26/h21-26,28H,3-20H2,1-2H3,(H2,29,30,35)/p+2
InChIKeyIEYOVWISMYFESE-UHFFFAOYSA-P
MW507.84 g/mol
LogP-0.69
Rot. Bonds7

About 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 163166473) has the molecular formula C27H53N7S+2 and a molecular weight of 507.84 g/mol. Its IUPAC name is 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID163166473
Molecular FormulaC27H53N7S+2
Molecular Weight507.84 g/mol
Exact Mass507.41
IUPAC Name1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCN(C)C1CCC(NC(=S)NCC2CC3CC[NH+]2CC3CN2CCN(C3CCCC[NH2+]3)CC2)CC1
InChIInChI=1S/C27H51N7S/c1-31(2)24-8-6-23(7-9-24)30-27(35)29-18-25-17-21-10-12-34(25)20-22(21)19-32-13-15-33(16-14-32)26-5-3-4-11-28-26/h21-26,28H,3-20H2,1-2H3,(H2,29,30,35)/p+2
InChIKeyIEYOVWISMYFESE-UHFFFAOYSA-P
XLogP-0.69
TPSA54.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.84
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 163166473) is 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea is CN(C)C1CCC(NC(=S)NCC2CC3CC[NH+]2CC3CN2CCN(C3CCCC[NH2+]3)CC2)CC1.
What is the InChIKey of 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is IEYOVWISMYFESE-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H51N7S/c1-31(2)24-8-6-23(7-9-24)30-27(35)29-18-25-17-21-10-12-34(25)20-22(21)19-32-13-15-33(16-14-32)26-5-3-4-11-28-26/h21-26,28H,3-20H2,1-2H3,(H2,29,30,35)/p+2.
What are the key properties of 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 507.84 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)cyclohexyl]-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 163166473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).