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

C12H25N3S — CID 3192035

IUPAC1-butyl-3-(2-piperidin-1-ylethyl)thiourea
SMILESCCCCNC(=S)NCCN1CCCCC1
InChIInChI=1S/C12H25N3S/c1-2-3-7-13-12(16)14-8-11-15-9-5-4-6-10-15/h2-11H2,1H3,(H2,13,14,16)
InChIKeyLTZKCHHZMNMGSA-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.74
Rot. Bonds6

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

1-butyl-3-(2-piperidin-1-ylethyl)thiourea (PubChem CID 3192035) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-butyl-3-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-piperidin-1-ylethyl)thiourea
PubChem CID3192035
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-butyl-3-(2-piperidin-1-ylethyl)thiourea
SMILESCCCCNC(=S)NCCN1CCCCC1
InChIInChI=1S/C12H25N3S/c1-2-3-7-13-12(16)14-8-11-15-9-5-4-6-10-15/h2-11H2,1H3,(H2,13,14,16)
InChIKeyLTZKCHHZMNMGSA-UHFFFAOYSA-N
XLogP1.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 1-butyl-3-(2-piperidin-1-ylethyl)thiourea (CID 3192035) is 1-butyl-3-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-piperidin-1-ylethyl)thiourea is CCCCNC(=S)NCCN1CCCCC1.
What is the InChIKey of 1-butyl-3-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is LTZKCHHZMNMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-2-3-7-13-12(16)14-8-11-15-9-5-4-6-10-15/h2-11H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(2-piperidin-1-ylethyl)thiourea?
1-butyl-3-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 3192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).