[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate

C10H18N4O4S2 — CID 92526766

IUPAC[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1CS/C(N)=N/[H]
InChIInChI=1S/C10H18N4O4S2/c11-9(12)19-1-5-7(17-3-15-5)8-6(16-4-18-8)2-20-10(13)14/h5-8H,1-4H2,(H3,11,12)(H3,13,14)/t5-,6+,7-,8+
InChIKeyZXFNIIRWWJEORO-KVFPUHGPSA-N
MW322.41 g/mol
LogP-0.28
Rot. Bonds5

About [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate

[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate (PubChem CID 92526766) has the molecular formula C10H18N4O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate
PubChem CID92526766
Molecular FormulaC10H18N4O4S2
Molecular Weight322.41 g/mol
Exact Mass322.08
IUPAC Name[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1CS/C(N)=N/[H]
InChIInChI=1S/C10H18N4O4S2/c11-9(12)19-1-5-7(17-3-15-5)8-6(16-4-18-8)2-20-10(13)14/h5-8H,1-4H2,(H3,11,12)(H3,13,14)/t5-,6+,7-,8+
InChIKeyZXFNIIRWWJEORO-KVFPUHGPSA-N
XLogP-0.28
TPSA136.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
CID 70399229
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride
CID 91616609
[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate
CID 131227978
[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
CID 6339332
cyclopropylmethoxymethyl carbamimidothioate
CID 106931259
2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
CID 170227665
(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl carbamimidothioate
CID 65211838
[(5S)-2-imino-3-methyl-1,3-thiazolidin-5-yl]methyl carbamimidothioate
CID 99865416
[2-(dimethylamino)-4,5-dihydro-1,3-thiazol-5-yl]methyl carbamimidothioate bromide
CID 53350626
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate?
The IUPAC name of [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate (CID 92526766) is [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate?
The canonical SMILES for [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1CS/C(N)=N/[H].
What is the InChIKey of [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate?
The InChIKey is ZXFNIIRWWJEORO-KVFPUHGPSA-N. The full InChI is InChI=1S/C10H18N4O4S2/c11-9(12)19-1-5-7(17-3-15-5)8-6(16-4-18-8)2-20-10(13)14/h5-8H,1-4H2,(H3,11,12)(H3,13,14)/t5-,6+,7-,8+.
What are the key properties of [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate?
[(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate has a molecular weight of 322.41 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(4S,5S)-5-(carbamimidoylsulfanylmethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 92526766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).