S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate

C8H13N3OS2 — CID 59269161

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nsc(C)n1
InChIInChI=1S/C8H13N3OS2/c1-4-11(5-2)8(12)13-7-9-6(3)14-10-7/h4-5H2,1-3H3
InChIKeyPUBGRDVMYBSPPK-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.40
Rot. Bonds3

About S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate (PubChem CID 59269161) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate
PubChem CID59269161
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nsc(C)n1
InChIInChI=1S/C8H13N3OS2/c1-4-11(5-2)8(12)13-7-9-6(3)14-10-7/h4-5H2,1-3H3
InChIKeyPUBGRDVMYBSPPK-UHFFFAOYSA-N
XLogP2.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate (CID 59269161) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1nsc(C)n1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate?
The InChIKey is PUBGRDVMYBSPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-4-11(5-2)8(12)13-7-9-6(3)14-10-7/h4-5H2,1-3H3.
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate has a molecular weight of 231.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate is sourced from PubChem (CID 59269161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).