(4-ethylphenyl)thiourea

C9H12N2S — CID 2758896

IUPAC(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
InChIKeyNTABUDGUFJFVNZ-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.90
Rot. Bonds2

About (4-ethylphenyl)thiourea

(4-ethylphenyl)thiourea (PubChem CID 2758896) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (4-ethylphenyl)thiourea.

Molecular Properties

Compound Name(4-ethylphenyl)thiourea
PubChem CID2758896
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
InChIKeyNTABUDGUFJFVNZ-UHFFFAOYSA-N
XLogP1.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.90
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 (4-ethylphenyl)thiourea?
The IUPAC name of (4-ethylphenyl)thiourea (CID 2758896) is (4-ethylphenyl)thiourea.
What is the SMILES notation for (4-ethylphenyl)thiourea?
The canonical SMILES for (4-ethylphenyl)thiourea is CCc1ccc(NC(N)=S)cc1.
What is the InChIKey of (4-ethylphenyl)thiourea?
The InChIKey is NTABUDGUFJFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12).
What are the key properties of (4-ethylphenyl)thiourea?
(4-ethylphenyl)thiourea has a molecular weight of 180.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)thiourea is sourced from PubChem (CID 2758896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).