1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C13H14FN3OS2 — CID 3001091

IUPAC1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19)
InChIKeyMCJWFYQBNIPBAD-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.82
Rot. Bonds5

About 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001091) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001091
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC Name1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19)
InChIKeyMCJWFYQBNIPBAD-UHFFFAOYSA-N
XLogP2.82
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 578640
Thiourea, N-(2-(2,6-dimethoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001088
Thiourea, N-(2-(2,5-dimethoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001089
Thiourea, N-(2-(5-bromo-2-methoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001090
Thiourea, N-(2-(2-ethoxy-6-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001092
Thiourea, N-(2-(3-methoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001165
1-[2-(4-Methoxyphenyl)ethyl]-3-thiazol-2-yl-thiourea
CID 3001166
Thiourea, N-(2-(3-ethoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001172
Thiourea, N-(2-(3-propoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001084
Thiourea, N-(2-(3-(1-methylethoxy)phenyl)ethyl)-N'-2-thiazolyl-
CID 3001085
Thiourea, N-(2-(2-hydroxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001170
Thiourea, N-(2-(2-methoxyphenyl)ethyl)-N'-2-thiazolyl-
CID 3001083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001091) is 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is COc1cccc(F)c1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is MCJWFYQBNIPBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 311.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).