S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate

C14H16N4OS3 — CID 3070837

IUPACS-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(C)cc2)s1
InChIInChI=1S/C14H16N4OS3/c1-3-4-11(19)21-14-18-17-13(22-14)16-12(20)15-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)
InChIKeyVCATYZSKEOTEHR-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.07
Rot. Bonds5

About S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate

S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (PubChem CID 3070837) has the molecular formula C14H16N4OS3 and a molecular weight of 352.51 g/mol. Its IUPAC name is S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.

Molecular Properties

Compound NameS-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
PubChem CID3070837
Molecular FormulaC14H16N4OS3
Molecular Weight352.51 g/mol
Exact Mass352.05
IUPAC NameS-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(C)cc2)s1
InChIInChI=1S/C14H16N4OS3/c1-3-4-11(19)21-14-18-17-13(22-14)16-12(20)15-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)
InChIKeyVCATYZSKEOTEHR-UHFFFAOYSA-N
XLogP4.07
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The IUPAC name of S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (CID 3070837) is S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.
What is the SMILES notation for S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The canonical SMILES for S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is CCCC(=O)Sc1nnc(NC(=S)Nc2ccc(C)cc2)s1.
What is the InChIKey of S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The InChIKey is VCATYZSKEOTEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS3/c1-3-4-11(19)21-14-18-17-13(22-14)16-12(20)15-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20).
What are the key properties of S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate has a molecular weight of 352.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is sourced from PubChem (CID 3070837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).