1-ethyl-3-quinolin-2-ylthiourea

C12H13N3S — CID 166478949

IUPAC1-ethyl-3-quinolin-2-ylthiourea
SMILESCCNC(=S)Nc1ccc2ccccc2n1
InChIInChI=1S/C12H13N3S/c1-2-13-12(16)15-11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,2H2,1H3,(H2,13,14,15,16)
InChIKeyCTBRXCHJUKHJGB-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.54
Rot. Bonds2

About 1-ethyl-3-quinolin-2-ylthiourea

1-ethyl-3-quinolin-2-ylthiourea (PubChem CID 166478949) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-ethyl-3-quinolin-2-ylthiourea.

Molecular Properties

Compound Name1-ethyl-3-quinolin-2-ylthiourea
PubChem CID166478949
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name1-ethyl-3-quinolin-2-ylthiourea
SMILESCCNC(=S)Nc1ccc2ccccc2n1
InChIInChI=1S/C12H13N3S/c1-2-13-12(16)15-11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,2H2,1H3,(H2,13,14,15,16)
InChIKeyCTBRXCHJUKHJGB-UHFFFAOYSA-N
XLogP2.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.54
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-quinolin-2-ylthiourea?
The IUPAC name of 1-ethyl-3-quinolin-2-ylthiourea (CID 166478949) is 1-ethyl-3-quinolin-2-ylthiourea.
What is the SMILES notation for 1-ethyl-3-quinolin-2-ylthiourea?
The canonical SMILES for 1-ethyl-3-quinolin-2-ylthiourea is CCNC(=S)Nc1ccc2ccccc2n1.
What is the InChIKey of 1-ethyl-3-quinolin-2-ylthiourea?
The InChIKey is CTBRXCHJUKHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-13-12(16)15-11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-ethyl-3-quinolin-2-ylthiourea?
1-ethyl-3-quinolin-2-ylthiourea has a molecular weight of 231.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-quinolin-2-ylthiourea is sourced from PubChem (CID 166478949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).