3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

C12H12BrN3S2 — CID 82804954

IUPAC3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)c1nccs1
InChIInChI=1S/C12H12BrN3S2/c1-7(12-15-4-5-18-12)16-10-3-2-8(11(14)17)6-9(10)13/h2-7,16H,1H3,(H2,14,17)
InChIKeyCMVWRVMEAGMFPM-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.71
Rot. Bonds4

About 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 82804954) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID82804954
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)c1nccs1
InChIInChI=1S/C12H12BrN3S2/c1-7(12-15-4-5-18-12)16-10-3-2-8(11(14)17)6-9(10)13/h2-7,16H,1H3,(H2,14,17)
InChIKeyCMVWRVMEAGMFPM-UHFFFAOYSA-N
XLogP3.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 82804954) is 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1Br)c1nccs1.
What is the InChIKey of 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is CMVWRVMEAGMFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c1-7(12-15-4-5-18-12)16-10-3-2-8(11(14)17)6-9(10)13/h2-7,16H,1H3,(H2,14,17).
What are the key properties of 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 342.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82804954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).