3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea

C18H35N3OS — CID 5172556

IUPAC3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C18H35N3OS/c1-3-4-5-6-11-19-18(23)21(15-17-8-7-14-22-17)16-9-12-20(2)13-10-16/h16-17H,3-15H2,1-2H3,(H,19,23)
InChIKeyPGNYKLOYIHRHDV-UHFFFAOYSA-N
MW341.57 g/mol
LogP3.02
Rot. Bonds8

About 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea

3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 5172556) has the molecular formula C18H35N3OS and a molecular weight of 341.57 g/mol. Its IUPAC name is 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID5172556
Molecular FormulaC18H35N3OS
Molecular Weight341.57 g/mol
Exact Mass341.25
IUPAC Name3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C18H35N3OS/c1-3-4-5-6-11-19-18(23)21(15-17-8-7-14-22-17)16-9-12-20(2)13-10-16/h16-17H,3-15H2,1-2H3,(H,19,23)
InChIKeyPGNYKLOYIHRHDV-UHFFFAOYSA-N
XLogP3.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Cyclohexylamino)[(oxolan-2-ylmethyl)amino]methane-1-thione
CID 2788327
5-Propyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4110965
N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 19654295
4-ethyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3191982
4-methyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2940348
N-[2-(1-piperidinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2970552
(4-Cyclohexylpiperazinyl)[(oxolan-2-ylmethyl)amino]methane-1-thione
CID 2971551
6-Hydroxy-4-methyl-1-(oxolan-2-ylmethyl)-1,3-diazinane-2-thione
CID 76329830
N-cyclohexyl-N-ethyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2938634
2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)morpholine-4-carbothioamide
CID 2955314
5-Cyclohexyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4773957
1-(Oxolan-2-ylmethyl)-3-propan-2-ylthiourea
CID 19650615

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (CID 5172556) is 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is CCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1.
What is the InChIKey of 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PGNYKLOYIHRHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3OS/c1-3-4-5-6-11-19-18(23)21(15-17-8-7-14-22-17)16-9-12-20(2)13-10-16/h16-17H,3-15H2,1-2H3,(H,19,23).
What are the key properties of 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 341.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5172556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).