3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide

C7H10BrN3S2 — CID 79399462

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1nc(Br)cs1
InChIInChI=1S/C7H10BrN3S2/c1-11(3-2-6(9)12)7-10-5(8)4-13-7/h4H,2-3H2,1H3,(H2,9,12)
InChIKeyVWDYQRXSVVAKJP-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.02
Rot. Bonds4

About 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide

3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide (PubChem CID 79399462) has the molecular formula C7H10BrN3S2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide
PubChem CID79399462
Molecular FormulaC7H10BrN3S2
Molecular Weight280.22 g/mol
Exact Mass278.95
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1nc(Br)cs1
InChIInChI=1S/C7H10BrN3S2/c1-11(3-2-6(9)12)7-10-5(8)4-13-7/h4H,2-3H2,1H3,(H2,9,12)
InChIKeyVWDYQRXSVVAKJP-UHFFFAOYSA-N
XLogP2.02
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide (CID 79399462) is 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide is CN(CCC(N)=S)c1nc(Br)cs1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide?
The InChIKey is VWDYQRXSVVAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S2/c1-11(3-2-6(9)12)7-10-5(8)4-13-7/h4H,2-3H2,1H3,(H2,9,12).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide?
3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide has a molecular weight of 280.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide is sourced from PubChem (CID 79399462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).