1-(4-fluorophenyl)-3-pentylthiourea

C12H17FN2S — CID 19650686

IUPAC1-(4-fluorophenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16)
InChIKeyNEVHMMFIAKLJGL-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-fluorophenyl)-3-pentylthiourea

1-(4-fluorophenyl)-3-pentylthiourea (PubChem CID 19650686) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-pentylthiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-pentylthiourea
PubChem CID19650686
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name1-(4-fluorophenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16)
InChIKeyNEVHMMFIAKLJGL-UHFFFAOYSA-N
XLogP3.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.30
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-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
CID 122437166
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-pentylthiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-pentylthiourea (CID 19650686) is 1-(4-fluorophenyl)-3-pentylthiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-pentylthiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-pentylthiourea is CCCCCNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-pentylthiourea?
The InChIKey is NEVHMMFIAKLJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-fluorophenyl)-3-pentylthiourea?
1-(4-fluorophenyl)-3-pentylthiourea has a molecular weight of 240.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-pentylthiourea is sourced from PubChem (CID 19650686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).