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

C14H17N3OS2 — CID 3001172

IUPAC1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cccc(CCNC(=S)Nc2nccs2)c1
InChIInChI=1S/C14H17N3OS2/c1-2-18-12-5-3-4-11(10-12)6-7-15-13(19)17-14-16-8-9-20-14/h3-5,8-10H,2,6-7H2,1H3,(H2,15,16,17,19)
InChIKeyZLAVJBBRIDICHK-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.07
Rot. Bonds6

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

1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001172) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001172
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cccc(CCNC(=S)Nc2nccs2)c1
InChIInChI=1S/C14H17N3OS2/c1-2-18-12-5-3-4-11(10-12)6-7-15-13(19)17-14-16-8-9-20-14/h3-5,8-10H,2,6-7H2,1H3,(H2,15,16,17,19)
InChIKeyZLAVJBBRIDICHK-UHFFFAOYSA-N
XLogP3.07
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.07
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-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001172) is 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is CCOc1cccc(CCNC(=S)Nc2nccs2)c1.
What is the InChIKey of 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is ZLAVJBBRIDICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-18-12-5-3-4-11(10-12)6-7-15-13(19)17-14-16-8-9-20-14/h3-5,8-10H,2,6-7H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 307.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).