1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C13H15N3OS2 — CID 3001166

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIInChI=1S/C13H15N3OS2/c1-17-11-4-2-10(3-5-11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyHJPBSTWTSQIWNI-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.68
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001166) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001166
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIInChI=1S/C13H15N3OS2/c1-17-11-4-2-10(3-5-11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyHJPBSTWTSQIWNI-UHFFFAOYSA-N
XLogP2.68
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001166) is 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is COc1ccc(CCNC(=S)Nc2nccs2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is HJPBSTWTSQIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-17-11-4-2-10(3-5-11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 293.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).