1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea

C15H20BrFN2OS — CID 100769596

IUPAC1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
SMILESCOCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1
InChIInChI=1S/C15H20BrFN2OS/c1-20-9-8-15(6-2-3-7-15)19-14(21)18-13-5-4-11(16)10-12(13)17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,19,21)
InChIKeyHKVYBSRRJUFQTO-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea (PubChem CID 100769596) has the molecular formula C15H20BrFN2OS and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
PubChem CID100769596
Molecular FormulaC15H20BrFN2OS
Molecular Weight375.31 g/mol
Exact Mass374.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
SMILESCOCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1
InChIInChI=1S/C15H20BrFN2OS/c1-20-9-8-15(6-2-3-7-15)19-14(21)18-13-5-4-11(16)10-12(13)17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,19,21)
InChIKeyHKVYBSRRJUFQTO-UHFFFAOYSA-N
XLogP4.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100768647
1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100769588
1-(2,6-difluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100769389
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea (CID 100769596) is 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea is COCCC1(NC(=S)Nc2ccc(Br)cc2F)CCCC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea?
The InChIKey is HKVYBSRRJUFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2OS/c1-20-9-8-15(6-2-3-7-15)19-14(21)18-13-5-4-11(16)10-12(13)17/h4-5,10H,2-3,6-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea has a molecular weight of 375.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea is sourced from PubChem (CID 100769596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).