methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate

C14H16N2O2S3 — CID 4525745

IUPACmethyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\C(C)c1ccccc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C14H16N2O2S3/c1-11(12-7-4-3-5-8-12)15-14(19-2)16-21(17,18)13-9-6-10-20-13/h3-11H,1-2H3,(H,15,16)
InChIKeyLOJSTUFUYYTCHH-UHFFFAOYSA-N
MW340.50 g/mol
LogP3.51
Rot. Bonds4

About methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate

methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate (PubChem CID 4525745) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate
PubChem CID4525745
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Namemethyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\C(C)c1ccccc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C14H16N2O2S3/c1-11(12-7-4-3-5-8-12)15-14(19-2)16-21(17,18)13-9-6-10-20-13/h3-11H,1-2H3,(H,15,16)
InChIKeyLOJSTUFUYYTCHH-UHFFFAOYSA-N
XLogP3.51
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate (CID 4525745) is methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate is CS/C(=N\C(C)c1ccccc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The InChIKey is LOJSTUFUYYTCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-11(12-7-4-3-5-8-12)15-14(19-2)16-21(17,18)13-9-6-10-20-13/h3-11H,1-2H3,(H,15,16).
What are the key properties of methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate has a molecular weight of 340.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate is sourced from PubChem (CID 4525745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).