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

C20H39N3OS — CID 3518235

IUPAC1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C20H39N3OS/c1-3-4-5-6-7-8-13-21-20(25)23(17-19-10-9-16-24-19)18-11-14-22(2)15-12-18/h18-19H,3-17H2,1-2H3,(H,21,25)
InChIKeyKTMJNSLPLYUGCJ-UHFFFAOYSA-N
MW369.62 g/mol
LogP3.80
Rot. Bonds10

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

1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3518235) has the molecular formula C20H39N3OS and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3518235
Molecular FormulaC20H39N3OS
Molecular Weight369.62 g/mol
Exact Mass369.28
IUPAC Name1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C20H39N3OS/c1-3-4-5-6-7-8-13-21-20(25)23(17-19-10-9-16-24-19)18-11-14-22(2)15-12-18/h18-19H,3-17H2,1-2H3,(H,21,25)
InChIKeyKTMJNSLPLYUGCJ-UHFFFAOYSA-N
XLogP3.80
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 53.80
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

5-Propyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4110965
4-ethyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3191982
4-methyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2940348
(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-Cyclohexyl-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 87850589
1-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione
CID 851646
1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione
CID 851647
4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 859009

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea (CID 3518235) is 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea is CCCCCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is KTMJNSLPLYUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3OS/c1-3-4-5-6-7-8-13-21-20(25)23(17-19-10-9-16-24-19)18-11-14-22(2)15-12-18/h18-19H,3-17H2,1-2H3,(H,21,25).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea?
1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 369.62 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3518235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).