(2,4-dimethylphenyl)thiourea

C9H12N2S — CID 2798617

IUPAC(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(N)=S)c(C)c1
InChIInChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyKAGLPYRXTCQWHU-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.96
Rot. Bonds1

About (2,4-dimethylphenyl)thiourea

(2,4-dimethylphenyl)thiourea (PubChem CID 2798617) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(2,4-dimethylphenyl)thiourea
PubChem CID2798617
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(N)=S)c(C)c1
InChIInChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyKAGLPYRXTCQWHU-UHFFFAOYSA-N
XLogP1.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.96
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 (2,4-dimethylphenyl)thiourea?
The IUPAC name of (2,4-dimethylphenyl)thiourea (CID 2798617) is (2,4-dimethylphenyl)thiourea.
What is the SMILES notation for (2,4-dimethylphenyl)thiourea?
The canonical SMILES for (2,4-dimethylphenyl)thiourea is Cc1ccc(NC(N)=S)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)thiourea?
The InChIKey is KAGLPYRXTCQWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12).
What are the key properties of (2,4-dimethylphenyl)thiourea?
(2,4-dimethylphenyl)thiourea has a molecular weight of 180.28 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 2798617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).