1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea

C12H25N3S — CID 17264003

IUPAC1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
SMILESCCN1CCC(NC(=S)NCC(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-4-15-7-5-11(6-8-15)14-12(16)13-9-10(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyXZQUAUKSZUJYDC-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.59
Rot. Bonds4

About 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea

1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea (PubChem CID 17264003) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
PubChem CID17264003
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
SMILESCCN1CCC(NC(=S)NCC(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-4-15-7-5-11(6-8-15)14-12(16)13-9-10(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyXZQUAUKSZUJYDC-UHFFFAOYSA-N
XLogP1.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 115647028
1-benzyl-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095149
1-(4-methylcycloheptyl)-3-(2-methylpropyl)thiourea
CID 102794704
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 17276884
1-cyclopropyl-3-[(1-ethylpyrrolidin-3-yl)methyl]thiourea
CID 115583628
1-(3,4-dimethylcyclohexyl)-3-(2-methylpropyl)thiourea
CID 104587670
1-(2-methylpropyl)-3-(thiolan-3-yl)thiourea
CID 103709712
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-cyclobutyl-3-[(2S)-2-hydroxypropyl]thiourea
CID 131160107
N-(1-ethylpiperidin-4-yl)-2-(methylamino)propanamide
CID 62637523
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
1-cyclopentyl-3-(2,3-dimethylbutyl)thiourea
CID 116508951

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea (CID 17264003) is 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea is CCN1CCC(NC(=S)NCC(C)C)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
The InChIKey is XZQUAUKSZUJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-4-15-7-5-11(6-8-15)14-12(16)13-9-10(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea?
1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 17264003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).