2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide

C14H16N2S2 — CID 84749380

IUPAC2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
SMILESCN(Cc1ccccc1)C(C(N)=S)c1ccsc1
InChIInChI=1S/C14H16N2S2/c1-16(9-11-5-3-2-4-6-11)13(14(15)17)12-7-8-18-10-12/h2-8,10,13H,9H2,1H3,(H2,15,17)
InChIKeyKQRZUNSDLWRKDW-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.21
Rot. Bonds5

About 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide

2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide (PubChem CID 84749380) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
PubChem CID84749380
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
SMILESCN(Cc1ccccc1)C(C(N)=S)c1ccsc1
InChIInChI=1S/C14H16N2S2/c1-16(9-11-5-3-2-4-6-11)13(14(15)17)12-7-8-18-10-12/h2-8,10,13H,9H2,1H3,(H2,15,17)
InChIKeyKQRZUNSDLWRKDW-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide?
The IUPAC name of 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide (CID 84749380) is 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide is CN(Cc1ccccc1)C(C(N)=S)c1ccsc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide?
The InChIKey is KQRZUNSDLWRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-16(9-11-5-3-2-4-6-11)13(14(15)17)12-7-8-18-10-12/h2-8,10,13H,9H2,1H3,(H2,15,17).
What are the key properties of 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide?
2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide has a molecular weight of 276.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide is sourced from PubChem (CID 84749380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).