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

C7H11N3OS2 — CID 59269755

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate
SMILESCCCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C7H11N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3-4H2,1-2H3,(H,8,11)
InChIKeyJOQUHKNULQOHGT-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.06
Rot. Bonds3

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

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate (PubChem CID 59269755) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate
PubChem CID59269755
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate
SMILESCCCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C7H11N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3-4H2,1-2H3,(H,8,11)
InChIKeyJOQUHKNULQOHGT-UHFFFAOYSA-N
XLogP2.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-dimethylcarbamothioate
CID 59269030
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-ethyl-N-methylcarbamothioate
CID 59269141
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-diethylcarbamothioate
CID 59269161
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methylcarbamothioate
CID 59269163
S-(5-methyl-1,2,4-thiadiazol-3-yl) azetidine-1-carbothioate
CID 59269175
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-(2-methylprop-2-enyl)carbamothioate
CID 59269233
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate
CID 59269351
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate
CID 59269722
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-ethylcarbamothioate
CID 59269726
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-methyl-N-(2-methylpropyl)carbamothioate
CID 89076585

Frequently Asked Questions

What is the IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate (CID 59269755) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate is CCCNC(=O)Sc1nsc(C)n1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate?
The InChIKey is JOQUHKNULQOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3-4H2,1-2H3,(H,8,11).
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-propylcarbamothioate has a molecular weight of 217.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 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-propylcarbamothioate is sourced from PubChem (CID 59269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).