5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide

C14H11Br2NOS — CID 135957276

IUPAC5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1ccc(Br)cc1C(=S)NCc1cccc(Br)c1
InChIInChI=1S/C14H11Br2NOS/c15-10-3-1-2-9(6-10)8-17-14(19)12-7-11(16)4-5-13(12)18/h1-7,18H,8H2,(H,17,19)
InChIKeyLIAWFMMSTXWHTA-UHFFFAOYSA-N
MW401.12 g/mol
LogP4.38
Rot. Bonds3

About 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide

5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide (PubChem CID 135957276) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide
PubChem CID135957276
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1ccc(Br)cc1C(=S)NCc1cccc(Br)c1
InChIInChI=1S/C14H11Br2NOS/c15-10-3-1-2-9(6-10)8-17-14(19)12-7-11(16)4-5-13(12)18/h1-7,18H,8H2,(H,17,19)
InChIKeyLIAWFMMSTXWHTA-UHFFFAOYSA-N
XLogP4.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The IUPAC name of 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide (CID 135957276) is 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide.
What is the SMILES notation for 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The canonical SMILES for 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide is Oc1ccc(Br)cc1C(=S)NCc1cccc(Br)c1.
What is the InChIKey of 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The InChIKey is LIAWFMMSTXWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c15-10-3-1-2-9(6-10)8-17-14(19)12-7-11(16)4-5-13(12)18/h1-7,18H,8H2,(H,17,19).
What are the key properties of 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide?
5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide has a molecular weight of 401.12 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromophenyl)methyl]-2-hydroxybenzenecarbothioamide is sourced from PubChem (CID 135957276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).