3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide

C14H11Br2NOS — CID 82827382

IUPAC3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c15-11-3-1-2-9(6-11)8-18-13-5-4-10(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19)
InChIKeyAWOUVTIIFKPBOZ-UHFFFAOYSA-N
MW401.12 g/mol
LogP4.42
Rot. Bonds4

About 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide

3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide (PubChem CID 82827382) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
PubChem CID82827382
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c15-11-3-1-2-9(6-11)8-18-13-5-4-10(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19)
InChIKeyAWOUVTIIFKPBOZ-UHFFFAOYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 54.42
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-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-[(3-bromophenyl)methoxy]-3-chlorobenzamide
CID 91683338
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
CID 82827307
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide (CID 82827382) is 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(OCc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide?
The InChIKey is AWOUVTIIFKPBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c15-11-3-1-2-9(6-11)8-18-13-5-4-10(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide?
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide has a molecular weight of 401.12 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 82827382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).