1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea

C12H17FN2OS — CID 113218323

IUPAC1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1cc(C)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8-4-5-10(13)11(6-8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)
InChIKeyPNYAFOLVOBFXDI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.46
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea

1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113218323) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113218323
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1cc(C)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8-4-5-10(13)11(6-8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)
InChIKeyPNYAFOLVOBFXDI-UHFFFAOYSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyano-2-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 116509619
1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113224049
1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115609918
1-(1-methoxypropan-2-yl)-3-(4-methyl-3-pyridinyl)thiourea
CID 115612152
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea (CID 113218323) is 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)Nc1cc(C)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is PNYAFOLVOBFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8-4-5-10(13)11(6-8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 256.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113218323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).