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

C12H17FN2S2 — CID 8749554

IUPAC1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C12H17FN2S2/c1-9-8-10(13)4-5-11(9)15-12(16)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyCOZXNZFUTKIYQG-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.17
Rot. Bonds5

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

1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8749554) has the molecular formula C12H17FN2S2 and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8749554
Molecular FormulaC12H17FN2S2
Molecular Weight272.41 g/mol
Exact Mass272.08
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(F)cc1C
InChIInChI=1S/C12H17FN2S2/c1-9-8-10(13)4-5-11(9)15-12(16)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyCOZXNZFUTKIYQG-UHFFFAOYSA-N
XLogP3.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
(4-fluoro-2-methylphenyl)thiourea
CID 28888222
N'-(4-fluoro-2-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 124624751
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea (CID 8749554) is 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is COZXNZFUTKIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S2/c1-9-8-10(13)4-5-11(9)15-12(16)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 272.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8749554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).