3-(3-fluorophenyl)-1,1-dimethylthiourea

C9H11FN2S — CID 2731389

IUPAC3-(3-fluorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H11FN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyPKLGMYOCTXENEI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.08
Rot. Bonds1

About 3-(3-fluorophenyl)-1,1-dimethylthiourea

3-(3-fluorophenyl)-1,1-dimethylthiourea (PubChem CID 2731389) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,1-dimethylthiourea
PubChem CID2731389
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name3-(3-fluorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H11FN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyPKLGMYOCTXENEI-UHFFFAOYSA-N
XLogP2.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(3-fluorophenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(3-fluorophenyl)-1,1-dimethylthiourea (CID 2731389) is 3-(3-fluorophenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(3-fluorophenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(3-fluorophenyl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1,1-dimethylthiourea?
The InChIKey is PKLGMYOCTXENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13).
What are the key properties of 3-(3-fluorophenyl)-1,1-dimethylthiourea?
3-(3-fluorophenyl)-1,1-dimethylthiourea has a molecular weight of 198.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 2731389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).