1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea

C14H16N2S2 — CID 800601

IUPAC1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1cccs1
InChIInChI=1S/C14H16N2S2/c17-14(16-11-13-7-4-10-18-13)15-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H2,15,16,17)
InChIKeyNGFPILQBEUNZPU-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.95
Rot. Bonds5

About 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea

1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 800601) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID800601
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1cccs1
InChIInChI=1S/C14H16N2S2/c17-14(16-11-13-7-4-10-18-13)15-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H2,15,16,17)
InChIKeyNGFPILQBEUNZPU-UHFFFAOYSA-N
XLogP2.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.95
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-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea (CID 800601) is 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCCc1ccccc1)NCc1cccs1.
What is the InChIKey of 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is NGFPILQBEUNZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c17-14(16-11-13-7-4-10-18-13)15-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H2,15,16,17).
What are the key properties of 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 276.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 800601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).