N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide

C12H14N4OS3 — CID 115383021

IUPACN'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide
SMILESCSc1nnc(SCC(/C(N)=N/O)c2ccccc2)s1
InChIInChI=1S/C12H14N4OS3/c1-18-11-14-15-12(20-11)19-7-9(10(13)16-17)8-5-3-2-4-6-8/h2-6,9,17H,7H2,1H3,(H2,13,16)
InChIKeyUPJUQOKRNRKLEX-UHFFFAOYSA-N
MW326.47 g/mol
LogP2.88
Rot. Bonds6

About N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide

N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide (PubChem CID 115383021) has the molecular formula C12H14N4OS3 and a molecular weight of 326.47 g/mol. Its IUPAC name is N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide
PubChem CID115383021
Molecular FormulaC12H14N4OS3
Molecular Weight326.47 g/mol
Exact Mass326.03
IUPAC NameN'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide
SMILESCSc1nnc(SCC(/C(N)=N/O)c2ccccc2)s1
InChIInChI=1S/C12H14N4OS3/c1-18-11-14-15-12(20-11)19-7-9(10(13)16-17)8-5-3-2-4-6-8/h2-6,9,17H,7H2,1H3,(H2,13,16)
InChIKeyUPJUQOKRNRKLEX-UHFFFAOYSA-N
XLogP2.88
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide
CID 79682395
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430
4-amino-N'-hydroxy-2-phenylbutanimidamide
CID 141138558
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560562
3-cyclohexylsulfanyl-N'-hydroxy-2-phenylpropanimidamide
CID 77044152
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
3-[ethyl(propan-2-yl)amino]-N'-hydroxy-2-phenylpropanimidamide
CID 64538076
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 63772082
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile
CID 115383388
N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide (CID 115383021) is N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide is CSc1nnc(SCC(/C(N)=N/O)c2ccccc2)s1.
What is the InChIKey of N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide?
The InChIKey is UPJUQOKRNRKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS3/c1-18-11-14-15-12(20-11)19-7-9(10(13)16-17)8-5-3-2-4-6-8/h2-6,9,17H,7H2,1H3,(H2,13,16).
What are the key properties of N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide?
N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide has a molecular weight of 326.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide is sourced from PubChem (CID 115383021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).