1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea

C14H22N2S — CID 3571853

IUPAC1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2S/c1-5-6-12(4)15-14(17)16-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyHISULPMDKAGBEQ-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.78
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea

1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea (PubChem CID 3571853) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea
PubChem CID3571853
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H22N2S/c1-5-6-12(4)15-14(17)16-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyHISULPMDKAGBEQ-UHFFFAOYSA-N
XLogP3.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.78
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 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea (CID 3571853) is 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea is CCCC(C)NC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea?
The InChIKey is HISULPMDKAGBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-6-12(4)15-14(17)16-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea?
1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea has a molecular weight of 250.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-pentan-2-ylthiourea is sourced from PubChem (CID 3571853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).