1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C14H16N2S2 — CID 800329

IUPAC1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2cccs2)c(C)c1
InChIInChI=1S/C14H16N2S2/c1-10-5-6-13(11(2)8-10)16-14(17)15-9-12-4-3-7-18-12/h3-8H,9H2,1-2H3,(H2,15,16,17)
InChIKeyXUZWOZKFEMGGGC-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.85
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 800329) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID800329
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2cccs2)c(C)c1
InChIInChI=1S/C14H16N2S2/c1-10-5-6-13(11(2)8-10)16-14(17)15-9-12-4-3-7-18-12/h3-8H,9H2,1-2H3,(H2,15,16,17)
InChIKeyXUZWOZKFEMGGGC-UHFFFAOYSA-N
XLogP3.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.85
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-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 800329) is 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)NCc2cccs2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is XUZWOZKFEMGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-10-5-6-13(11(2)8-10)16-14(17)15-9-12-4-3-7-18-12/h3-8H,9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 276.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 800329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).