N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide

C11H13N5OS — CID 77021390

IUPACN'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide
SMILESNC(CCN(c1ccccc1)c1nncs1)=NO
InChIInChI=1S/C11H13N5OS/c12-10(15-17)6-7-16(11-14-13-8-18-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H2,12,15)
InChIKeyCNYUBLNZDYCKFQ-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.81
Rot. Bonds5

About N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide

N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide (PubChem CID 77021390) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide
PubChem CID77021390
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC NameN'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide
SMILESNC(CCN(c1ccccc1)c1nncs1)=NO
InChIInChI=1S/C11H13N5OS/c12-10(15-17)6-7-16(11-14-13-8-18-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H2,12,15)
InChIKeyCNYUBLNZDYCKFQ-UHFFFAOYSA-N
XLogP1.81
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.81
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide (CID 77021390) is N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide is NC(CCN(c1ccccc1)c1nncs1)=NO.
What is the InChIKey of N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide?
The InChIKey is CNYUBLNZDYCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c12-10(15-17)6-7-16(11-14-13-8-18-11)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H2,12,15).
What are the key properties of N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide?
N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide has a molecular weight of 263.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[N-(1,3,4-thiadiazol-2-yl)anilino]propanimidamide is sourced from PubChem (CID 77021390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).