1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

C12H19N5O2S — CID 77059647

IUPAC1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCC(C)(C)c1nnsc1C(=O)N1CCCC1C(N)=NO
InChIInChI=1S/C12H19N5O2S/c1-12(2,3)9-8(20-16-14-9)11(18)17-6-4-5-7(17)10(13)15-19/h7,19H,4-6H2,1-3H3,(H2,13,15)
InChIKeyZBQFTCPQYCALMQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.19
Rot. Bonds2

About 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77059647) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77059647
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCC(C)(C)c1nnsc1C(=O)N1CCCC1C(N)=NO
InChIInChI=1S/C12H19N5O2S/c1-12(2,3)9-8(20-16-14-9)11(18)17-6-4-5-7(17)10(13)15-19/h7,19H,4-6H2,1-3H3,(H2,13,15)
InChIKeyZBQFTCPQYCALMQ-UHFFFAOYSA-N
XLogP1.19
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.19
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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Related Compounds

1-(4-tert-butylthiadiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 65206215
N'-hydroxy-1-(4-propylthiadiazole-5-carbonyl)pyrrolidine-2-carboximidamide
CID 77059648
[2-(aminomethyl)piperidin-1-yl]-(4-tert-butylthiadiazol-5-yl)methanone
CID 65209876
(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784557
(4-tert-butylthiadiazol-5-yl)-(2-methylpiperazin-1-yl)methanone
CID 65210533
(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone
CID 80662682
(2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173144791
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
[1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61177812
N'-hydroxy-1-propanoylpyrrolidine-2-carboximidamide
CID 77036368
1-(furan-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036430
(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 65209884

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77059647) is 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is CC(C)(C)c1nnsc1C(=O)N1CCCC1C(N)=NO.
What is the InChIKey of 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is ZBQFTCPQYCALMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-12(2,3)9-8(20-16-14-9)11(18)17-6-4-5-7(17)10(13)15-19/h7,19H,4-6H2,1-3H3,(H2,13,15).
What are the key properties of 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 297.38 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77059647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).