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

C13H14N2OS2 — CID 805809

IUPAC1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H14N2OS2/c1-16-12-7-3-2-6-11(12)15-13(17)14-9-10-5-4-8-18-10/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKeySPKRPUVJDKPJNZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.24
Rot. Bonds4

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

1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 805809) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID805809
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCc1cccs1
InChIInChI=1S/C13H14N2OS2/c1-16-12-7-3-2-6-11(12)15-13(17)14-9-10-5-4-8-18-10/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKeySPKRPUVJDKPJNZ-UHFFFAOYSA-N
XLogP3.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 805809) is 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is COc1ccccc1NC(=S)NCc1cccs1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is SPKRPUVJDKPJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-16-12-7-3-2-6-11(12)15-13(17)14-9-10-5-4-8-18-10/h2-8H,9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 278.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 805809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).