1-benzyl-3-(4-fluorophenyl)thiourea

C14H13FN2S — CID 730483

IUPAC1-benzyl-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C14H13FN2S/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyUSDRRALDGLJWSM-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.31
Rot. Bonds3

About 1-benzyl-3-(4-fluorophenyl)thiourea

1-benzyl-3-(4-fluorophenyl)thiourea (PubChem CID 730483) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)thiourea
PubChem CID730483
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name1-benzyl-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C14H13FN2S/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyUSDRRALDGLJWSM-UHFFFAOYSA-N
XLogP3.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Diphenylthiourea
CID 700999
N-(2-Methylphenyl)thiourea
CID 2787703
Thiourea, (3-methylphenyl)-
CID 701727
1-Allyl-3-phenyl-2-thiourea
CID 1549745
Benzylaniline
CID 66028
Thiobenzanilide
CID 668263
1-Methyl-3-phenylthiourea
CID 698294
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)thiourea (CID 730483) is 1-benzyl-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)thiourea?
The InChIKey is USDRRALDGLJWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-benzyl-3-(4-fluorophenyl)thiourea?
1-benzyl-3-(4-fluorophenyl)thiourea has a molecular weight of 260.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 730483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).