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

C9H15N3OS2 — CID 89076585

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate
SMILESCc1nc(SC(=O)N(C)CC(C)C)ns1
InChIInChI=1S/C9H15N3OS2/c1-6(2)5-12(4)9(13)14-8-10-7(3)15-11-8/h6H,5H2,1-4H3
InChIKeyZJQYNBFINYEPCU-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.65
Rot. Bonds3

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

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate (PubChem CID 89076585) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate
PubChem CID89076585
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate
SMILESCc1nc(SC(=O)N(C)CC(C)C)ns1
InChIInChI=1S/C9H15N3OS2/c1-6(2)5-12(4)9(13)14-8-10-7(3)15-11-8/h6H,5H2,1-4H3
InChIKeyZJQYNBFINYEPCU-UHFFFAOYSA-N
XLogP2.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.65
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-methyl-N-(2-methylpropyl)carbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate (CID 89076585) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate is Cc1nc(SC(=O)N(C)CC(C)C)ns1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate?
The InChIKey is ZJQYNBFINYEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-6(2)5-12(4)9(13)14-8-10-7(3)15-11-8/h6H,5H2,1-4H3.
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate has a molecular weight of 245.37 g/mol, XLogP of 2.65, 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-methyl-N-(2-methylpropyl)carbamothioate is sourced from PubChem (CID 89076585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).