1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C13H14N2S2 — CID 805644

IUPAC1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C13H14N2S2/c1-10-4-6-11(7-5-10)15-13(16)14-9-12-3-2-8-17-12/h2-8H,9H2,1H3,(H2,14,15,16)
InChIKeyPDGPJGDYXRBMQB-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 805644) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID805644
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C13H14N2S2/c1-10-4-6-11(7-5-10)15-13(16)14-9-12-3-2-8-17-12/h2-8H,9H2,1H3,(H2,14,15,16)
InChIKeyPDGPJGDYXRBMQB-UHFFFAOYSA-N
XLogP3.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.54
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-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 805644) is 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is PDGPJGDYXRBMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-10-4-6-11(7-5-10)15-13(16)14-9-12-3-2-8-17-12/h2-8H,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 262.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 805644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).