1-butyl-3-(4-fluorophenyl)thiourea

C11H15FN2S — CID 2803884

IUPAC1-butyl-3-(4-fluorophenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FN2S/c1-2-3-8-13-11(15)14-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H2,13,14,15)
InChIKeyZJBGMYPSRDKDSD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.91
Rot. Bonds4

About 1-butyl-3-(4-fluorophenyl)thiourea

1-butyl-3-(4-fluorophenyl)thiourea (PubChem CID 2803884) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-butyl-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(4-fluorophenyl)thiourea
PubChem CID2803884
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name1-butyl-3-(4-fluorophenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FN2S/c1-2-3-8-13-11(15)14-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H2,13,14,15)
InChIKeyZJBGMYPSRDKDSD-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.91
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

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
1,1-Dimethyl-3-(4-fluorophenyl)urea
CID 9514
1-Allyl-3-phenyl-2-thiourea
CID 1549745
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
1-Methyl-3-phenylthiourea
CID 698294
Methiuron
CID 3034319
4-Fluoro-N-methylaniline
CID 68024
(2,4-Difluorophenyl)thiourea
CID 2734207
Thiourea, N-ethyl-N-phenyl-
CID 825369
1-Ethyl-3-phenylurea
CID 12115
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-butyl-3-(4-fluorophenyl)thiourea (CID 2803884) is 1-butyl-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-butyl-3-(4-fluorophenyl)thiourea is CCCCNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-butyl-3-(4-fluorophenyl)thiourea?
The InChIKey is ZJBGMYPSRDKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-2-3-8-13-11(15)14-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4-fluorophenyl)thiourea?
1-butyl-3-(4-fluorophenyl)thiourea has a molecular weight of 226.32 g/mol, XLogP of 2.91, 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-fluorophenyl)thiourea is sourced from PubChem (CID 2803884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).