3-bromo-N-phenylbenzenecarbothioamide

C13H10BrNS — CID 3001419

IUPAC3-bromo-N-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)
InChIKeyCGUQOSBIJQRLMA-UHFFFAOYSA-N
MW292.20 g/mol
LogP4.24
Rot. Bonds2

About 3-bromo-N-phenylbenzenecarbothioamide

3-bromo-N-phenylbenzenecarbothioamide (PubChem CID 3001419) has the molecular formula C13H10BrNS and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-N-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-N-phenylbenzenecarbothioamide
PubChem CID3001419
Molecular FormulaC13H10BrNS
Molecular Weight292.20 g/mol
Exact Mass290.97
IUPAC Name3-bromo-N-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)
InChIKeyCGUQOSBIJQRLMA-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromo-N-phenylbenzenecarbothioamide?
The IUPAC name of 3-bromo-N-phenylbenzenecarbothioamide (CID 3001419) is 3-bromo-N-phenylbenzenecarbothioamide.
What is the SMILES notation for 3-bromo-N-phenylbenzenecarbothioamide?
The canonical SMILES for 3-bromo-N-phenylbenzenecarbothioamide is S=C(Nc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-phenylbenzenecarbothioamide?
The InChIKey is CGUQOSBIJQRLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16).
What are the key properties of 3-bromo-N-phenylbenzenecarbothioamide?
3-bromo-N-phenylbenzenecarbothioamide has a molecular weight of 292.20 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-phenylbenzenecarbothioamide is sourced from PubChem (CID 3001419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).