2-piperidin-1-ylethylthiourea

C8H17N3S — CID 2760463

IUPAC2-piperidin-1-ylethylthiourea
SMILESNC(=S)NCCN1CCCCC1
InChIInChI=1S/C8H17N3S/c9-8(12)10-4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10,12)
InChIKeyANIWOJALUCBCGB-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.31
Rot. Bonds3

About 2-piperidin-1-ylethylthiourea

2-piperidin-1-ylethylthiourea (PubChem CID 2760463) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-piperidin-1-ylethylthiourea.

Molecular Properties

Compound Name2-piperidin-1-ylethylthiourea
PubChem CID2760463
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-piperidin-1-ylethylthiourea
SMILESNC(=S)NCCN1CCCCC1
InChIInChI=1S/C8H17N3S/c9-8(12)10-4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10,12)
InChIKeyANIWOJALUCBCGB-UHFFFAOYSA-N
XLogP0.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.31
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 2-piperidin-1-ylethylthiourea?
The IUPAC name of 2-piperidin-1-ylethylthiourea (CID 2760463) is 2-piperidin-1-ylethylthiourea.
What is the SMILES notation for 2-piperidin-1-ylethylthiourea?
The canonical SMILES for 2-piperidin-1-ylethylthiourea is NC(=S)NCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethylthiourea?
The InChIKey is ANIWOJALUCBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c9-8(12)10-4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10,12).
What are the key properties of 2-piperidin-1-ylethylthiourea?
2-piperidin-1-ylethylthiourea has a molecular weight of 187.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethylthiourea is sourced from PubChem (CID 2760463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).