4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide

C12H9BrFNOS2 — CID 107665954

IUPAC4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H9BrFNOS2/c13-8-3-4-18-11(8)6-16-10-2-1-7(12(15)17)5-9(10)14/h1-5H,6H2,(H2,15,17)
InChIKeyREQOHOBTLSYWRT-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.86
Rot. Bonds4

About 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide

4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide (PubChem CID 107665954) has the molecular formula C12H9BrFNOS2 and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
PubChem CID107665954
Molecular FormulaC12H9BrFNOS2
Molecular Weight346.25 g/mol
Exact Mass344.93
IUPAC Name4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C12H9BrFNOS2/c13-8-3-4-18-11(8)6-16-10-2-1-7(12(15)17)5-9(10)14/h1-5H,6H2,(H2,15,17)
InChIKeyREQOHOBTLSYWRT-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656451
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739
N-[[4-[(3-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 107686976
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
CID 79887626
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
(3-bromothiophen-2-yl)methyl 4-amino-3-fluorobenzoate
CID 62682442
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide (CID 107665954) is 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCc2sccc2Br)c(F)c1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is REQOHOBTLSYWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNOS2/c13-8-3-4-18-11(8)6-16-10-2-1-7(12(15)17)5-9(10)14/h1-5H,6H2,(H2,15,17).
What are the key properties of 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide?
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 346.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107665954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).