2-ethylhexylthiourea

C9H20N2S — CID 54238983

IUPAC2-ethylhexylthiourea
SMILESCCCCC(CC)CNC(N)=S
InChIInChI=1S/C9H20N2S/c1-3-5-6-8(4-2)7-11-9(10)12/h8H,3-7H2,1-2H3,(H3,10,11,12)
InChIKeyQOQKMMGDQNWDOD-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.04
Rot. Bonds6

About 2-ethylhexylthiourea

2-ethylhexylthiourea (PubChem CID 54238983) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-ethylhexylthiourea.

Molecular Properties

Compound Name2-ethylhexylthiourea
PubChem CID54238983
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name2-ethylhexylthiourea
SMILESCCCCC(CC)CNC(N)=S
InChIInChI=1S/C9H20N2S/c1-3-5-6-8(4-2)7-11-9(10)12/h8H,3-7H2,1-2H3,(H3,10,11,12)
InChIKeyQOQKMMGDQNWDOD-UHFFFAOYSA-N
XLogP2.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethylhexylthiourea?
The IUPAC name of 2-ethylhexylthiourea (CID 54238983) is 2-ethylhexylthiourea.
What is the SMILES notation for 2-ethylhexylthiourea?
The canonical SMILES for 2-ethylhexylthiourea is CCCCC(CC)CNC(N)=S.
What is the InChIKey of 2-ethylhexylthiourea?
The InChIKey is QOQKMMGDQNWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-5-6-8(4-2)7-11-9(10)12/h8H,3-7H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-ethylhexylthiourea?
2-ethylhexylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexylthiourea is sourced from PubChem (CID 54238983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).