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

C13H13BrN4OS3 — CID 3070842

IUPACS-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C13H13BrN4OS3/c1-2-3-10(19)21-13-18-17-12(22-13)16-11(20)15-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H2,15,16,17,20)
InChIKeyZIQSOOILEPNPAT-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.53
Rot. Bonds5

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

S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (PubChem CID 3070842) has the molecular formula C13H13BrN4OS3 and a molecular weight of 417.38 g/mol. Its IUPAC name is S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.

Molecular Properties

Compound NameS-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
PubChem CID3070842
Molecular FormulaC13H13BrN4OS3
Molecular Weight417.38 g/mol
Exact Mass415.94
IUPAC NameS-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C13H13BrN4OS3/c1-2-3-10(19)21-13-18-17-12(22-13)16-11(20)15-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H2,15,16,17,20)
InChIKeyZIQSOOILEPNPAT-UHFFFAOYSA-N
XLogP4.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.53
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-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The IUPAC name of S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (CID 3070842) is S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.
What is the SMILES notation for S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The canonical SMILES for S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is CCCC(=O)Sc1nnc(NC(=S)Nc2ccc(Br)cc2)s1.
What is the InChIKey of S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The InChIKey is ZIQSOOILEPNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS3/c1-2-3-10(19)21-13-18-17-12(22-13)16-11(20)15-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H2,15,16,17,20).
What are the key properties of S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate has a molecular weight of 417.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-bromophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is sourced from PubChem (CID 3070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).