[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide

C7H14BrN4S2- — CID 53350626

IUPAC[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide
SMILES[Br-].[H]/N=C(\N)SCC1CN=C(N(C)C)S1
InChIInChI=1S/C7H14N4S2.BrH/c1-11(2)7-10-3-5(13-7)4-12-6(8)9;/h5H,3-4H2,1-2H3,(H3,8,9);1H/p-1
InChIKeyXYTMESHSACTYOU-UHFFFAOYSA-M
MW298.26 g/mol
LogP-2.35
Rot. Bonds2

About [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide

[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide (PubChem CID 53350626) has the molecular formula C7H14BrN4S2- and a molecular weight of 298.26 g/mol. Its IUPAC name is [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide.

Molecular Properties

Compound Name[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide
PubChem CID53350626
Molecular FormulaC7H14BrN4S2-
Molecular Weight298.26 g/mol
Exact Mass296.98
IUPAC Name[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide
SMILES[Br-].[H]/N=C(\N)SCC1CN=C(N(C)C)S1
InChIInChI=1S/C7H14N4S2.BrH/c1-11(2)7-10-3-5(13-7)4-12-6(8)9;/h5H,3-4H2,1-2H3,(H3,8,9);1H/p-1
InChIKeyXYTMESHSACTYOU-UHFFFAOYSA-M
XLogP-2.35
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide?
The IUPAC name of [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide (CID 53350626) is [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide.
What is the SMILES notation for [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide?
The canonical SMILES for [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide is [Br-].[H]/N=C(\N)SCC1CN=C(N(C)C)S1.
What is the InChIKey of [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide?
The InChIKey is XYTMESHSACTYOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N4S2.BrH/c1-11(2)7-10-3-5(13-7)4-12-6(8)9;/h5H,3-4H2,1-2H3,(H3,8,9);1H/p-1.
What are the key properties of [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide?
[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide has a molecular weight of 298.26 g/mol, XLogP of -2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide is sourced from PubChem (CID 53350626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).