1-ethyl-3-pyridin-2-ylthiourea

C8H11N3S — CID 3037985

IUPAC1-ethyl-3-pyridin-2-ylthiourea
SMILESCCNC(=S)Nc1ccccn1
InChIInChI=1S/C8H11N3S/c1-2-9-8(12)11-7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H2,9,10,11,12)
InChIKeyKBCVITXCIJKUEN-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.39
Rot. Bonds2

About 1-ethyl-3-pyridin-2-ylthiourea

1-ethyl-3-pyridin-2-ylthiourea (PubChem CID 3037985) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-ethyl-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-ethyl-3-pyridin-2-ylthiourea
PubChem CID3037985
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-ethyl-3-pyridin-2-ylthiourea
SMILESCCNC(=S)Nc1ccccn1
InChIInChI=1S/C8H11N3S/c1-2-9-8(12)11-7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H2,9,10,11,12)
InChIKeyKBCVITXCIJKUEN-UHFFFAOYSA-N
XLogP1.39
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.39
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-ethyl-3-pyridin-2-ylthiourea?
The IUPAC name of 1-ethyl-3-pyridin-2-ylthiourea (CID 3037985) is 1-ethyl-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-ethyl-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-ethyl-3-pyridin-2-ylthiourea is CCNC(=S)Nc1ccccn1.
What is the InChIKey of 1-ethyl-3-pyridin-2-ylthiourea?
The InChIKey is KBCVITXCIJKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-9-8(12)11-7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H2,9,10,11,12).
What are the key properties of 1-ethyl-3-pyridin-2-ylthiourea?
1-ethyl-3-pyridin-2-ylthiourea has a molecular weight of 181.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-pyridin-2-ylthiourea is sourced from PubChem (CID 3037985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).