4-bromo-2-methylbenzenecarbothioamide

C8H8BrNS — CID 45040716

IUPAC4-bromo-2-methylbenzenecarbothioamide
SMILESCc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyKANLQQZRNHDXHE-UHFFFAOYSA-N
MW230.13 g/mol
LogP2.39
Rot. Bonds1

About 4-bromo-2-methylbenzenecarbothioamide

4-bromo-2-methylbenzenecarbothioamide (PubChem CID 45040716) has the molecular formula C8H8BrNS and a molecular weight of 230.13 g/mol. Its IUPAC name is 4-bromo-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-methylbenzenecarbothioamide
PubChem CID45040716
Molecular FormulaC8H8BrNS
Molecular Weight230.13 g/mol
Exact Mass228.96
IUPAC Name4-bromo-2-methylbenzenecarbothioamide
SMILESCc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyKANLQQZRNHDXHE-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 52.39
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 4-bromo-2-methylbenzenecarbothioamide?
The IUPAC name of 4-bromo-2-methylbenzenecarbothioamide (CID 45040716) is 4-bromo-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-bromo-2-methylbenzenecarbothioamide is Cc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-methylbenzenecarbothioamide?
The InChIKey is KANLQQZRNHDXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11).
What are the key properties of 4-bromo-2-methylbenzenecarbothioamide?
4-bromo-2-methylbenzenecarbothioamide has a molecular weight of 230.13 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbenzenecarbothioamide is sourced from PubChem (CID 45040716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).