1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea

C16H18N2S2 — CID 2731406

IUPAC1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C16H18N2S2/c1-11-7-8-12(2)15(9-11)18-16(19)17-13-5-4-6-14(10-13)20-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyHHURJPVKVMEYIF-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.83
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2731406) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2731406
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C16H18N2S2/c1-11-7-8-12(2)15(9-11)18-16(19)17-13-5-4-6-14(10-13)20-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyHHURJPVKVMEYIF-UHFFFAOYSA-N
XLogP4.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.83
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-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 2731406) is 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is HHURJPVKVMEYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-11-7-8-12(2)15(9-11)18-16(19)17-13-5-4-6-14(10-13)20-3/h4-10H,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 302.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).