3-(3-fluorophenyl)-1,1-dihexylthiourea

C19H31FN2S — CID 19653368

IUPAC3-(3-fluorophenyl)-1,1-dihexylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C19H31FN2S/c1-3-5-7-9-14-22(15-10-8-6-4-2)19(23)21-18-13-11-12-17(20)16-18/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,23)
InChIKeyHRJTYSRDCHGTID-UHFFFAOYSA-N
MW338.54 g/mol
LogP5.99
Rot. Bonds11

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

3-(3-fluorophenyl)-1,1-dihexylthiourea (PubChem CID 19653368) has the molecular formula C19H31FN2S and a molecular weight of 338.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,1-dihexylthiourea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,1-dihexylthiourea
PubChem CID19653368
Molecular FormulaC19H31FN2S
Molecular Weight338.54 g/mol
Exact Mass338.22
IUPAC Name3-(3-fluorophenyl)-1,1-dihexylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C19H31FN2S/c1-3-5-7-9-14-22(15-10-8-6-4-2)19(23)21-18-13-11-12-17(20)16-18/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,23)
InChIKeyHRJTYSRDCHGTID-UHFFFAOYSA-N
XLogP5.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
N-(3-fluorophenyl)-N'-(2-hydroxyethyl)-N'-pentyloxamide
CID 111121343
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1,1-dibutyl-3-phenylthiourea
CID 3101699
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-amino-1-ethyl-3-(3-fluorophenyl)thiourea
CID 134112981
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033
N-(3-fluorophenyl)-2-[2-hydroxyethyl(pentyl)amino]acetamide
CID 111120327
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
N-(3-fluorophenyl)-N'-methyl-N'-pentylethane-1,2-diamine
CID 62561317

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1,1-dihexylthiourea?
The IUPAC name of 3-(3-fluorophenyl)-1,1-dihexylthiourea (CID 19653368) is 3-(3-fluorophenyl)-1,1-dihexylthiourea.
What is the SMILES notation for 3-(3-fluorophenyl)-1,1-dihexylthiourea?
The canonical SMILES for 3-(3-fluorophenyl)-1,1-dihexylthiourea is CCCCCCN(CCCCCC)C(=S)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1,1-dihexylthiourea?
The InChIKey is HRJTYSRDCHGTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2S/c1-3-5-7-9-14-22(15-10-8-6-4-2)19(23)21-18-13-11-12-17(20)16-18/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,23).
What are the key properties of 3-(3-fluorophenyl)-1,1-dihexylthiourea?
3-(3-fluorophenyl)-1,1-dihexylthiourea has a molecular weight of 338.54 g/mol, XLogP of 5.99, 11 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-dihexylthiourea is sourced from PubChem (CID 19653368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).