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

C13H16N4OS2 — CID 879262

IUPACN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C13H16N4OS2/c1-4-11(18)14-12-15-16-13(20-12)19-10-7-5-9(6-8-10)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18)
InChIKeyFZNRXKSYLWODHV-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.10
Rot. Bonds5

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

N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 879262) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID879262
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C13H16N4OS2/c1-4-11(18)14-12-15-16-13(20-12)19-10-7-5-9(6-8-10)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18)
InChIKeyFZNRXKSYLWODHV-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 879262) is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FZNRXKSYLWODHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-4-11(18)14-12-15-16-13(20-12)19-10-7-5-9(6-8-10)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 308.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 879262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).