1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea

C15H29N3OS — CID 4047327

IUPAC1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C15H29N3OS/c1-3-8-16-15(20)18(12-14-5-4-11-19-14)13-6-9-17(2)10-7-13/h13-14H,3-12H2,1-2H3,(H,16,20)
InChIKeyQQKKZHVHKFZFNI-UHFFFAOYSA-N
MW299.48 g/mol
LogP1.85
Rot. Bonds5

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

1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea (PubChem CID 4047327) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea
PubChem CID4047327
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C15H29N3OS/c1-3-8-16-15(20)18(12-14-5-4-11-19-14)13-6-9-17(2)10-7-13/h13-14H,3-12H2,1-2H3,(H,16,20)
InChIKeyQQKKZHVHKFZFNI-UHFFFAOYSA-N
XLogP1.85
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Cyclohexylamino)[(oxolan-2-ylmethyl)amino]methane-1-thione
CID 2788327
1-Cyclopropyl-3-(oxolan-2-ylmethyl)thiourea
CID 2959091
1-Cyclopentyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 2191971
5-Propyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4110965
N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 19654295
1-Cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
CID 2942150
4-ethyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3191982
1-(2-Methoxyethyl)-3-(1-propylpiperidin-4-yl)thiourea
CID 2169113
5-(Tetrahydrofuran-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
CID 2824028
N-(oxolan-2-ylmethyl)-1-propylpiperidin-4-amine
CID 2846723
4-methyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2940348
N-[2-(1-piperidinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2970552

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea (CID 4047327) is 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea is CCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea?
The InChIKey is QQKKZHVHKFZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-3-8-16-15(20)18(12-14-5-4-11-19-14)13-6-9-17(2)10-7-13/h13-14H,3-12H2,1-2H3,(H,16,20).
What are the key properties of 1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea?
1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea has a molecular weight of 299.48 g/mol, XLogP of 1.85, 5 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)-1-(oxolan-2-ylmethyl)-3-propylthiourea is sourced from PubChem (CID 4047327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).