1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

C14H12F2N2S — CID 4533202

IUPAC1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12F2N2S/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyNOYGONUBTIZLFZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.45
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 4533202) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID4533202
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12F2N2S/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyNOYGONUBTIZLFZ-UHFFFAOYSA-N
XLogP3.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.45
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

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
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1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
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1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
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1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea
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1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
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1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
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1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 4533202) is 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is NOYGONUBTIZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c15-11-3-1-10(2-4-11)9-17-14(19)18-13-7-5-12(16)6-8-13/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 278.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 4533202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).