1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea

C11H12F2N2S — CID 8668962

IUPAC1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cc(F)ccc1F
InChIInChI=1S/C11H12F2N2S/c1-7(2)6-14-11(16)15-10-5-8(12)3-4-9(10)13/h3-5H,1,6H2,2H3,(H2,14,15,16)
InChIKeyORCOHNNBRBUXOC-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.83
Rot. Bonds3

About 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea

1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8668962) has the molecular formula C11H12F2N2S and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID8668962
Molecular FormulaC11H12F2N2S
Molecular Weight242.29 g/mol
Exact Mass242.07
IUPAC Name1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cc(F)ccc1F
InChIInChI=1S/C11H12F2N2S/c1-7(2)6-14-11(16)15-10-5-8(12)3-4-9(10)13/h3-5H,1,6H2,2H3,(H2,14,15,16)
InChIKeyORCOHNNBRBUXOC-UHFFFAOYSA-N
XLogP2.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-(2,5-difluorophenyl)-3-methylthiourea
CID 8668955
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 7945322
1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4664118
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-(2,5-difluorophenyl)-3-prop-1-en-2-ylurea
CID 108910441
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583
1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564789
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea (CID 8668962) is 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is ORCOHNNBRBUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2S/c1-7(2)6-14-11(16)15-10-5-8(12)3-4-9(10)13/h3-5H,1,6H2,2H3,(H2,14,15,16).
What are the key properties of 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea?
1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 242.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8668962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).