hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate

C5H11N3O2S — CID 172757211

IUPAChydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate
SMILES[H]/N=C(\N)S/C(=N/C(C)C)OO
InChIInChI=1S/C5H11N3O2S/c1-3(2)8-5(10-9)11-4(6)7/h3,9H,1-2H3,(H3,6,7)/b8-5+
InChIKeyGSIIYXYZYOUZHA-VMPITWQZSA-N
MW177.23 g/mol
LogP0.87
Rot. Bonds1

About hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate

hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate (PubChem CID 172757211) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate.

Molecular Properties

Compound Namehydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate
PubChem CID172757211
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Namehydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate
SMILES[H]/N=C(\N)S/C(=N/C(C)C)OO
InChIInChI=1S/C5H11N3O2S/c1-3(2)8-5(10-9)11-4(6)7/h3,9H,1-2H3,(H3,6,7)/b8-5+
InChIKeyGSIIYXYZYOUZHA-VMPITWQZSA-N
XLogP0.87
TPSA91.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate
CID 87566675
methanol;methyl carbamimidothioate
CID 174859349
1-hydroxyethyl carbamimidothioate
CID 19790650
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
propan-2-yloxymethyl carbamimidothioate
CID 55288893
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171
(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
CID 131862948
[hydroxy-(imino-λ4-sulfanylidene)methyl] carbamimidothioate
CID 150828738
carbamimidoyl 4-fluorobenzenecarboximidothioate
CID 130296275
formic acid;methyl carbamimidothioate
CID 174666665
(2R)-2-hydroxypropanimidamide;hydrochloride
CID 42614222
methyl carbamimidothioate;methyl dihydrogen phosphate
CID 71427265

Frequently Asked Questions

What is the IUPAC name of hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate?
The IUPAC name of hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate (CID 172757211) is hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate.
What is the SMILES notation for hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate?
The canonical SMILES for hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate is [H]/N=C(\N)S/C(=N/C(C)C)OO.
What is the InChIKey of hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate?
The InChIKey is GSIIYXYZYOUZHA-VMPITWQZSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-3(2)8-5(10-9)11-4(6)7/h3,9H,1-2H3,(H3,6,7)/b8-5+.
What are the key properties of hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate?
hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate has a molecular weight of 177.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy 1-carbamimidoylsulfanyl-N-propan-2-ylmethanimidate is sourced from PubChem (CID 172757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).