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

C15H19N3O2S2 — CID 22923229

IUPAC1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cc(CCNC(=S)Nc2nccs2)ccc1OC
InChIInChI=1S/C15H19N3O2S2/c1-3-20-13-10-11(4-5-12(13)19-2)6-7-16-14(21)18-15-17-8-9-22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyVZFPLDINLYWRNL-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.08
Rot. Bonds7

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

1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 22923229) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID22923229
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cc(CCNC(=S)Nc2nccs2)ccc1OC
InChIInChI=1S/C15H19N3O2S2/c1-3-20-13-10-11(4-5-12(13)19-2)6-7-16-14(21)18-15-17-8-9-22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyVZFPLDINLYWRNL-UHFFFAOYSA-N
XLogP3.08
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 108891342
1-(2-naphthalen-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
CID 19703671
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19333453
3-(3,4-dimethoxyphenyl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 110476504
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
2-(3,4-dimethoxyphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 49356856
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 22923229) is 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is CCOc1cc(CCNC(=S)Nc2nccs2)ccc1OC.
What is the InChIKey of 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is VZFPLDINLYWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-3-20-13-10-11(4-5-12(13)19-2)6-7-16-14(21)18-15-17-8-9-22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 337.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 22923229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).