1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea

C17H19FN2S — CID 4662222

IUPAC1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
SMILESCC(C)(C)c1ccccc1NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H19FN2S/c1-17(2,3)12-8-4-6-10-14(12)19-16(21)20-15-11-7-5-9-13(15)18/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyHCRCNFVEIIAONX-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.93
Rot. Bonds2

About 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea

1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea (PubChem CID 4662222) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
PubChem CID4662222
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
SMILESCC(C)(C)c1ccccc1NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H19FN2S/c1-17(2,3)12-8-4-6-10-14(12)19-16(21)20-15-11-7-5-9-13(15)18/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyHCRCNFVEIIAONX-UHFFFAOYSA-N
XLogP4.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.93
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-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
1-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)thiourea
CID 19687280
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209557
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea (CID 4662222) is 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea is CC(C)(C)c1ccccc1NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea?
The InChIKey is HCRCNFVEIIAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-17(2,3)12-8-4-6-10-14(12)19-16(21)20-15-11-7-5-9-13(15)18/h4-11H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea?
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 4662222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).