2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide

C15H13BrFNOS — CID 82826599

IUPAC2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCc1ccccc1Br
InChIInChI=1S/C15H13BrFNOS/c16-14-4-2-1-3-11(14)9-19-8-10-5-6-12(17)7-13(10)15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyKOURNMNMQJQKHZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.94
Rot. Bonds5

About 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide

2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide (PubChem CID 82826599) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
PubChem CID82826599
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCc1ccccc1Br
InChIInChI=1S/C15H13BrFNOS/c16-14-4-2-1-3-11(14)9-19-8-10-5-6-12(17)7-13(10)15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyKOURNMNMQJQKHZ-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarboximidamide
CID 82823576
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
CID 63293162
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436
5-fluoro-2-[(2-fluorophenyl)methoxymethyl]-N'-hydroxybenzenecarboximidamide
CID 77013703
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
2-[(2-bromophenyl)methoxymethyl]benzenecarboximidamide
CID 80502922
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide (CID 82826599) is 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COCc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide?
The InChIKey is KOURNMNMQJQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c16-14-4-2-1-3-11(14)9-19-8-10-5-6-12(17)7-13(10)15(18)20/h1-7H,8-9H2,(H2,18,20).
What are the key properties of 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide?
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide has a molecular weight of 354.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82826599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).