S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate

C15H11NO2S4 — CID 2740022

IUPACS-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate
SMILESO=C(NC(=O)c1ccc(-c2cccs2)s1)SCc1cccs1
InChIInChI=1S/C15H11NO2S4/c17-14(16-15(18)21-9-10-3-1-7-19-10)13-6-5-12(22-13)11-4-2-8-20-11/h1-8H,9H2,(H,16,17,18)
InChIKeyFJLVITNGSNYVOL-UHFFFAOYSA-N
MW365.53 g/mol
LogP5.32
Rot. Bonds4

About S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate

S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate (PubChem CID 2740022) has the molecular formula C15H11NO2S4 and a molecular weight of 365.53 g/mol. Its IUPAC name is S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate.

Molecular Properties

Compound NameS-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate
PubChem CID2740022
Molecular FormulaC15H11NO2S4
Molecular Weight365.53 g/mol
Exact Mass364.97
IUPAC NameS-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate
SMILESO=C(NC(=O)c1ccc(-c2cccs2)s1)SCc1cccs1
InChIInChI=1S/C15H11NO2S4/c17-14(16-15(18)21-9-10-3-1-7-19-10)13-6-5-12(22-13)11-4-2-8-20-11/h1-8H,9H2,(H,16,17,18)
InChIKeyFJLVITNGSNYVOL-UHFFFAOYSA-N
XLogP5.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate?
The IUPAC name of S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate (CID 2740022) is S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate.
What is the SMILES notation for S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate?
The canonical SMILES for S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate is O=C(NC(=O)c1ccc(-c2cccs2)s1)SCc1cccs1.
What is the InChIKey of S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate?
The InChIKey is FJLVITNGSNYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S4/c17-14(16-15(18)21-9-10-3-1-7-19-10)13-6-5-12(22-13)11-4-2-8-20-11/h1-8H,9H2,(H,16,17,18).
What are the key properties of S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate?
S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate has a molecular weight of 365.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiophen-2-ylmethyl) N-(5-thiophen-2-ylthiophene-2-carbonyl)carbamothioate is sourced from PubChem (CID 2740022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).