1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea

C12H25N3S — CID 115647028

IUPAC1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CCN(C)C(C)C1
InChIInChI=1S/C12H25N3S/c1-9(2)8-13-12(16)14-11-5-6-15(4)10(3)7-11/h9-11H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyBFFRLTTXYRHEQM-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.59
Rot. Bonds3

About 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea

1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea (PubChem CID 115647028) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
PubChem CID115647028
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CCN(C)C(C)C1
InChIInChI=1S/C12H25N3S/c1-9(2)8-13-12(16)14-11-5-6-15(4)10(3)7-11/h9-11H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyBFFRLTTXYRHEQM-UHFFFAOYSA-N
XLogP1.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(1,2-dimethylpiperidin-4-yl)thiourea
CID 116509599
1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea
CID 104587670
1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 17264003
(2R)-1-[(1,2-dimethylpiperidin-4-yl)amino]propan-2-ol
CID 103906841
(2S)-1-[(1,2-dimethylpiperidin-4-yl)amino]propan-2-ol
CID 103906506
1-(4-methylcycloheptyl)-3-(2-methylpropyl)thiourea
CID 102794704
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-(2-methylpropyl)-3-(thiolan-3-yl)thiourea
CID 103709712
(2R,4S)-N,1,2-trimethylpiperidin-4-amine
CID 94244018
(2S,4R)-N,1,2-trimethylpiperidin-4-amine
CID 94244017
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 116508593
ethane;N,1,2-trimethylpiperidin-4-amine
CID 178011529

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea (CID 115647028) is 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1CCN(C)C(C)C1.
What is the InChIKey of 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The InChIKey is BFFRLTTXYRHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-9(2)8-13-12(16)14-11-5-6-15(4)10(3)7-11/h9-11H,5-8H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115647028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).