1-methyl-3-(2-piperidin-1-ylethyl)thiourea

C9H19N3S — CID 859062

IUPAC1-methyl-3-(2-piperidin-1-ylethyl)thiourea
SMILESCNC(=S)NCCN1CCCCC1
InChIInChI=1S/C9H19N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-8H2,1H3,(H2,10,11,13)
InChIKeyBMBUROLBKWSVQN-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.57
Rot. Bonds3

About 1-methyl-3-(2-piperidin-1-ylethyl)thiourea

1-methyl-3-(2-piperidin-1-ylethyl)thiourea (PubChem CID 859062) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-methyl-3-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-piperidin-1-ylethyl)thiourea
PubChem CID859062
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-methyl-3-(2-piperidin-1-ylethyl)thiourea
SMILESCNC(=S)NCCN1CCCCC1
InChIInChI=1S/C9H19N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-8H2,1H3,(H2,10,11,13)
InChIKeyBMBUROLBKWSVQN-UHFFFAOYSA-N
XLogP0.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 1-methyl-3-(2-piperidin-1-ylethyl)thiourea (CID 859062) is 1-methyl-3-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-piperidin-1-ylethyl)thiourea is CNC(=S)NCCN1CCCCC1.
What is the InChIKey of 1-methyl-3-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is BMBUROLBKWSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-8H2,1H3,(H2,10,11,13).
What are the key properties of 1-methyl-3-(2-piperidin-1-ylethyl)thiourea?
1-methyl-3-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 201.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 859062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).