(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide

C9H18Br2N4OS2 — CID 2836367

IUPAC(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCC1CN=C(N2CCOCC2)S1
InChIInChI=1S/C9H16N4OS2.2BrH/c10-8(11)15-6-7-5-12-9(16-7)13-1-3-14-4-2-13;;/h7H,1-6H2,(H3,10,11);2*1H
InChIKeyRMAYZUYVHDVHES-UHFFFAOYSA-N
MW422.21 g/mol
LogP1.57
Rot. Bonds2

About (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide

(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide (PubChem CID 2836367) has the molecular formula C9H18Br2N4OS2 and a molecular weight of 422.21 g/mol. Its IUPAC name is (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide
PubChem CID2836367
Molecular FormulaC9H18Br2N4OS2
Molecular Weight422.21 g/mol
Exact Mass419.93
IUPAC Name(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCC1CN=C(N2CCOCC2)S1
InChIInChI=1S/C9H16N4OS2.2BrH/c10-8(11)15-6-7-5-12-9(16-7)13-1-3-14-4-2-13;;/h7H,1-6H2,(H3,10,11);2*1H
InChIKeyRMAYZUYVHDVHES-UHFFFAOYSA-N
XLogP1.57
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide?
The IUPAC name of (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide (CID 2836367) is (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide?
The canonical SMILES for (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCC1CN=C(N2CCOCC2)S1.
What is the InChIKey of (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide?
The InChIKey is RMAYZUYVHDVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS2.2BrH/c10-8(11)15-6-7-5-12-9(16-7)13-1-3-14-4-2-13;;/h7H,1-6H2,(H3,10,11);2*1H.
What are the key properties of (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide?
(2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide has a molecular weight of 422.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 2836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).