S-methyl N-(1H-indol-3-ylmethyl)carbamothioate

C11H12N2OS — CID 10036413

IUPACS-methyl N-(1H-indol-3-ylmethyl)carbamothioate
SMILESCSC(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKeyGHGDPZHQDKPWOJ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.74
Rot. Bonds2

About S-methyl N-(1H-indol-3-ylmethyl)carbamothioate

S-methyl N-(1H-indol-3-ylmethyl)carbamothioate (PubChem CID 10036413) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is S-methyl N-(1H-indol-3-ylmethyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(1H-indol-3-ylmethyl)carbamothioate
PubChem CID10036413
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameS-methyl N-(1H-indol-3-ylmethyl)carbamothioate
SMILESCSC(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKeyGHGDPZHQDKPWOJ-UHFFFAOYSA-N
XLogP2.74
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl N-(1H-indol-3-ylmethyl)carbamothioate?
The IUPAC name of S-methyl N-(1H-indol-3-ylmethyl)carbamothioate (CID 10036413) is S-methyl N-(1H-indol-3-ylmethyl)carbamothioate.
What is the SMILES notation for S-methyl N-(1H-indol-3-ylmethyl)carbamothioate?
The canonical SMILES for S-methyl N-(1H-indol-3-ylmethyl)carbamothioate is CSC(=O)NCc1c[nH]c2ccccc12.
What is the InChIKey of S-methyl N-(1H-indol-3-ylmethyl)carbamothioate?
The InChIKey is GHGDPZHQDKPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14).
What are the key properties of S-methyl N-(1H-indol-3-ylmethyl)carbamothioate?
S-methyl N-(1H-indol-3-ylmethyl)carbamothioate has a molecular weight of 220.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(1H-indol-3-ylmethyl)carbamothioate is sourced from PubChem (CID 10036413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).