N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide

C13H15BrFNO2S — CID 174657705

IUPACN-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide
SMILESOCC1CC(O)CC1(NC=S)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c14-11-4-8(1-2-12(11)15)13(16-7-19)5-10(18)3-9(13)6-17/h1-2,4,7,9-10,17-18H,3,5-6H2,(H,16,19)
InChIKeyVCIJCAQROFPFEE-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.09
Rot. Bonds4

About N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide

N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide (PubChem CID 174657705) has the molecular formula C13H15BrFNO2S and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide
PubChem CID174657705
Molecular FormulaC13H15BrFNO2S
Molecular Weight348.24 g/mol
Exact Mass347.00
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide
SMILESOCC1CC(O)CC1(NC=S)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c14-11-4-8(1-2-12(11)15)13(16-7-19)5-10(18)3-9(13)6-17/h1-2,4,7,9-10,17-18H,3,5-6H2,(H,16,19)
InChIKeyVCIJCAQROFPFEE-UHFFFAOYSA-N
XLogP2.09
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide (CID 174657705) is N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide is OCC1CC(O)CC1(NC=S)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide?
The InChIKey is VCIJCAQROFPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2S/c14-11-4-8(1-2-12(11)15)13(16-7-19)5-10(18)3-9(13)6-17/h1-2,4,7,9-10,17-18H,3,5-6H2,(H,16,19).
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide?
N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide has a molecular weight of 348.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide is sourced from PubChem (CID 174657705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).