1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea

C11H13FN2S — CID 8624786

IUPAC1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(C)ccc1F
InChIInChI=1S/C11H13FN2S/c1-3-6-13-11(15)14-10-7-8(2)4-5-9(10)12/h3-5,7H,1,6H2,2H3,(H2,13,14,15)
InChIKeyAOYVPMVXJPBHSQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.61
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea

1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea (PubChem CID 8624786) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
PubChem CID8624786
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(C)ccc1F
InChIInChI=1S/C11H13FN2S/c1-3-6-13-11(15)14-10-7-8(2)4-5-9(10)12/h3-5,7H,1,6H2,2H3,(H2,13,14,15)
InChIKeyAOYVPMVXJPBHSQ-UHFFFAOYSA-N
XLogP2.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.61
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-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8624815
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
CID 4124759
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827
1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113218323
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea (CID 8624786) is 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cc(C)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea?
The InChIKey is AOYVPMVXJPBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-3-6-13-11(15)14-10-7-8(2)4-5-9(10)12/h3-5,7H,1,6H2,2H3,(H2,13,14,15).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea?
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea has a molecular weight of 224.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 8624786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).