1-butyl-3-(4-fluoro-2-methylphenyl)thiourea

C12H17FN2S — CID 19679933

IUPAC1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C12H17FN2S/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyUGGDYZOXNCZDSF-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.22
Rot. Bonds4

About 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea

1-butyl-3-(4-fluoro-2-methylphenyl)thiourea (PubChem CID 19679933) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
PubChem CID19679933
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C12H17FN2S/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyUGGDYZOXNCZDSF-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
N-butyl-2-(4-fluoro-2-methylanilino)acetamide
CID 60672489
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
(4-fluoro-2-methylphenyl)thiourea
CID 28888222
N'-(4-fluoro-2-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 124624751
2-amino-N-(4-fluoro-2-methylphenyl)hexanamide
CID 54928581

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea (CID 19679933) is 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea is CCCCNC(=S)Nc1ccc(F)cc1C.
What is the InChIKey of 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea?
The InChIKey is UGGDYZOXNCZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea?
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea has a molecular weight of 240.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 19679933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).