3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide

C12H14N4S2 — CID 65208977

IUPAC3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide
SMILESCc1nnc(N(CCC(N)=S)c2ccccc2)s1
InChIInChI=1S/C12H14N4S2/c1-9-14-15-12(18-9)16(8-7-11(13)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,17)
InChIKeyXDTWPLXGDNXIHX-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.66
Rot. Bonds5

About 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide

3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide (PubChem CID 65208977) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide
PubChem CID65208977
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide
SMILESCc1nnc(N(CCC(N)=S)c2ccccc2)s1
InChIInChI=1S/C12H14N4S2/c1-9-14-15-12(18-9)16(8-7-11(13)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,17)
InChIKeyXDTWPLXGDNXIHX-UHFFFAOYSA-N
XLogP2.66
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide?
The IUPAC name of 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide (CID 65208977) is 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide.
What is the SMILES notation for 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide?
The canonical SMILES for 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide is Cc1nnc(N(CCC(N)=S)c2ccccc2)s1.
What is the InChIKey of 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide?
The InChIKey is XDTWPLXGDNXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-9-14-15-12(18-9)16(8-7-11(13)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide?
3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide has a molecular weight of 278.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide is sourced from PubChem (CID 65208977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).