3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide

C15H14BrNOS — CID 82826436

IUPAC3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2ccccc2Br)c1
InChIInChI=1S/C15H14BrNOS/c16-14-7-2-1-5-13(14)10-18-9-11-4-3-6-12(8-11)15(17)19/h1-8H,9-10H2,(H2,17,19)
InChIKeyLLIBGNJKHKIQBE-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.80
Rot. Bonds5

About 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide

3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide (PubChem CID 82826436) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
PubChem CID82826436
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2ccccc2Br)c1
InChIInChI=1S/C15H14BrNOS/c16-14-7-2-1-5-13(14)10-18-9-11-4-3-6-12(8-11)15(17)19/h1-8H,9-10H2,(H2,17,19)
InChIKeyLLIBGNJKHKIQBE-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.80
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

3-[(2-bromophenyl)methoxymethyl]benzenecarboximidamide
CID 82253918
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
CID 54966964
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
5-[(2-bromophenyl)methoxymethyl]-2-methoxyaniline
CID 82828566

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide (CID 82826436) is 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide is NC(=S)c1cccc(COCc2ccccc2Br)c1.
What is the InChIKey of 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide?
The InChIKey is LLIBGNJKHKIQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c16-14-7-2-1-5-13(14)10-18-9-11-4-3-6-12(8-11)15(17)19/h1-8H,9-10H2,(H2,17,19).
What are the key properties of 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide?
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide has a molecular weight of 336.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 82826436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).