1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C14H17N3O2S2 — CID 3001089

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1
InChIInChI=1S/C14H17N3O2S2/c1-18-11-3-4-12(19-2)10(9-11)5-6-15-13(20)17-14-16-7-8-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,15,16,17,20)
InChIKeyKDZKARFVKQOTDJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001089) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001089
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1
InChIInChI=1S/C14H17N3O2S2/c1-18-11-3-4-12(19-2)10(9-11)5-6-15-13(20)17-14-16-7-8-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,15,16,17,20)
InChIKeyKDZKARFVKQOTDJ-UHFFFAOYSA-N
XLogP2.69
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001089) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is COc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is KDZKARFVKQOTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-18-11-3-4-12(19-2)10(9-11)5-6-15-13(20)17-14-16-7-8-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,15,16,17,20).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 323.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).