S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate

C12H13N3O2S — CID 142623416

IUPACS-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate
SMILESCC(SC(=O)NC=O)c1nn(C)c2ccccc12
InChIInChI=1S/C12H13N3O2S/c1-8(18-12(17)13-7-16)11-9-5-3-4-6-10(9)15(2)14-11/h3-8H,1-2H3,(H,13,16,17)
InChIKeyNDCJNQHXNBXZTQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.23
Rot. Bonds3

About S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate

S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate (PubChem CID 142623416) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate.

Molecular Properties

Compound NameS-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate
PubChem CID142623416
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameS-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate
SMILESCC(SC(=O)NC=O)c1nn(C)c2ccccc12
InChIInChI=1S/C12H13N3O2S/c1-8(18-12(17)13-7-16)11-9-5-3-4-6-10(9)15(2)14-11/h3-8H,1-2H3,(H,13,16,17)
InChIKeyNDCJNQHXNBXZTQ-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate?
The IUPAC name of S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate (CID 142623416) is S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate.
What is the SMILES notation for S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate?
The canonical SMILES for S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate is CC(SC(=O)NC=O)c1nn(C)c2ccccc12.
What is the InChIKey of S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate?
The InChIKey is NDCJNQHXNBXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(18-12(17)13-7-16)11-9-5-3-4-6-10(9)15(2)14-11/h3-8H,1-2H3,(H,13,16,17).
What are the key properties of S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate?
S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate has a molecular weight of 263.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-methylindazol-3-yl)ethyl] N-formylcarbamothioate is sourced from PubChem (CID 142623416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).