butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate

C13H19NO2S3 — CID 3110791

IUPACbutyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate
SMILESCCCCOC(=O)CSC(=S)N(C)Cc1cccs1
InChIInChI=1S/C13H19NO2S3/c1-3-4-7-16-12(15)10-19-13(17)14(2)9-11-6-5-8-18-11/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyBFHCWVDPCVMXAU-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.54
Rot. Bonds7

About butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate

butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate (PubChem CID 3110791) has the molecular formula C13H19NO2S3 and a molecular weight of 317.50 g/mol. Its IUPAC name is butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate
PubChem CID3110791
Molecular FormulaC13H19NO2S3
Molecular Weight317.50 g/mol
Exact Mass317.06
IUPAC Namebutyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate
SMILESCCCCOC(=O)CSC(=S)N(C)Cc1cccs1
InChIInChI=1S/C13H19NO2S3/c1-3-4-7-16-12(15)10-19-13(17)14(2)9-11-6-5-8-18-11/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyBFHCWVDPCVMXAU-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate?
The IUPAC name of butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate (CID 3110791) is butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate.
What is the SMILES notation for butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate?
The canonical SMILES for butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate is CCCCOC(=O)CSC(=S)N(C)Cc1cccs1.
What is the InChIKey of butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate?
The InChIKey is BFHCWVDPCVMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S3/c1-3-4-7-16-12(15)10-19-13(17)14(2)9-11-6-5-8-18-11/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate?
butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate has a molecular weight of 317.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl(thiophen-2-ylmethyl)carbamothioyl]sulfanylacetate is sourced from PubChem (CID 3110791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).