1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea

C13H15FN4OS — CID 19703263

IUPAC1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCNC(=S)Nc1ncc[nH]1
InChIInChI=1S/C13H15FN4OS/c1-19-11-4-2-3-10(14)9(11)5-6-17-13(20)18-12-15-7-8-16-12/h2-4,7-8H,5-6H2,1H3,(H3,15,16,17,18,20)
InChIKeyKPMBXMZPKWYUIN-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.09
Rot. Bonds5

About 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea

1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea (PubChem CID 19703263) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
PubChem CID19703263
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
SMILESCOc1cccc(F)c1CCNC(=S)Nc1ncc[nH]1
InChIInChI=1S/C13H15FN4OS/c1-19-11-4-2-3-10(14)9(11)5-6-17-13(20)18-12-15-7-8-16-12/h2-4,7-8H,5-6H2,1H3,(H3,15,16,17,18,20)
InChIKeyKPMBXMZPKWYUIN-UHFFFAOYSA-N
XLogP2.09
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
CID 19703276
1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703302
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
1-(1H-imidazol-2-yl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703354
1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
CID 3001125
N-(1H-imidazol-2-yl)-2,3-dimethoxybenzamide
CID 55027603
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea
CID 87094339
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757431
2-(2,6-difluorophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115686762
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-[3-(2-fluoro-6-methoxyphenyl)propyl]-1-(1,3-thiazol-2-yl)thiourea
CID 174319860
2-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115668455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea (CID 19703263) is 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea is COc1cccc(F)c1CCNC(=S)Nc1ncc[nH]1.
What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The InChIKey is KPMBXMZPKWYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-19-11-4-2-3-10(14)9(11)5-6-17-13(20)18-12-15-7-8-16-12/h2-4,7-8H,5-6H2,1H3,(H3,15,16,17,18,20).
What are the key properties of 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea has a molecular weight of 294.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea is sourced from PubChem (CID 19703263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).