2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C11H19N5O2S2 — CID 45100044

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NC(=O)NC)s1
InChIInChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18)
InChIKeyHKMZKGQELZHAGX-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.69
Rot. Bonds7

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 45100044) has the molecular formula C11H19N5O2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID45100044
Molecular FormulaC11H19N5O2S2
Molecular Weight317.44 g/mol
Exact Mass317.10
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NC(=O)NC)s1
InChIInChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18)
InChIKeyHKMZKGQELZHAGX-UHFFFAOYSA-N
XLogP1.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 45100044) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CCCCNc1nnc(SC(C)C(=O)NC(=O)NC)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is HKMZKGQELZHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S2/c1-4-5-6-13-10-15-16-11(20-10)19-7(2)8(17)14-9(18)12-3/h7H,4-6H2,1-3H3,(H,13,15)(H2,12,14,17,18).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 317.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 45100044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).