1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea

C14H18BrFN2S — CID 100769588

IUPAC1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
SMILESCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1
InChIInChI=1S/C14H18BrFN2S/c1-2-14(7-3-4-8-14)18-13(19)17-12-6-5-10(15)9-11(12)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,18,19)
InChIKeyBFPIDLNYOITGMU-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.60
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea (PubChem CID 100769588) has the molecular formula C14H18BrFN2S and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
PubChem CID100769588
Molecular FormulaC14H18BrFN2S
Molecular Weight345.28 g/mol
Exact Mass344.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
SMILESCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1
InChIInChI=1S/C14H18BrFN2S/c1-2-14(7-3-4-8-14)18-13(19)17-12-6-5-10(15)9-11(12)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,18,19)
InChIKeyBFPIDLNYOITGMU-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.60
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-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100769596
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-(2,4-difluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100768647
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
CID 100602819
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
CID 124833725
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea (CID 100769588) is 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea is CCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea?
The InChIKey is BFPIDLNYOITGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2S/c1-2-14(7-3-4-8-14)18-13(19)17-12-6-5-10(15)9-11(12)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea has a molecular weight of 345.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea is sourced from PubChem (CID 100769588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).