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

C14H16FN3OS2 — CID 174319860

IUPAC1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCCN(C(N)=S)c1nccs1
InChIInChI=1S/C14H16FN3OS2/c1-19-12-6-2-5-11(15)10(12)4-3-8-18(13(16)20)14-17-7-9-21-14/h2,5-7,9H,3-4,8H2,1H3,(H2,16,20)
InChIKeyUHKXUVORFXMOAU-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.97
Rot. Bonds6

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

1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea (PubChem CID 174319860) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea
PubChem CID174319860
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC Name1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCCN(C(N)=S)c1nccs1
InChIInChI=1S/C14H16FN3OS2/c1-19-12-6-2-5-11(15)10(12)4-3-8-18(13(16)20)14-17-7-9-21-14/h2,5-7,9H,3-4,8H2,1H3,(H2,16,20)
InChIKeyUHKXUVORFXMOAU-UHFFFAOYSA-N
XLogP2.97
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea (CID 174319860) is 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea is COc1cccc(F)c1CCCN(C(N)=S)c1nccs1.
What is the InChIKey of 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea?
The InChIKey is UHKXUVORFXMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-19-12-6-2-5-11(15)10(12)4-3-8-18(13(16)20)14-17-7-9-21-14/h2,5-7,9H,3-4,8H2,1H3,(H2,16,20).
What are the key properties of 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea?
1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea has a molecular weight of 325.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 174319860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).