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

C16H31N3OS — CID 3591948

IUPAC3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C16H31N3OS/c1-3-4-9-17-16(21)19(13-15-6-5-12-20-15)14-7-10-18(2)11-8-14/h14-15H,3-13H2,1-2H3,(H,17,21)
InChIKeyQVQQZGLIKWNOFL-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.24
Rot. Bonds6

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

3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3591948) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3591948
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C16H31N3OS/c1-3-4-9-17-16(21)19(13-15-6-5-12-20-15)14-7-10-18(2)11-8-14/h14-15H,3-13H2,1-2H3,(H,17,21)
InChIKeyQVQQZGLIKWNOFL-UHFFFAOYSA-N
XLogP2.24
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.24
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
5-(Tetrahydrofuran-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
CID 2824028
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (CID 3591948) is 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is CCCCNC(=S)N(CC1CCCO1)C1CCN(C)CC1.
What is the InChIKey of 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QVQQZGLIKWNOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-3-4-9-17-16(21)19(13-15-6-5-12-20-15)14-7-10-18(2)11-8-14/h14-15H,3-13H2,1-2H3,(H,17,21).
What are the key properties of 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 313.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3591948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).