2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide

C14H14N2O2S2 — CID 3703878

IUPAC2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide
SMILESNC(=S)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C14H14N2O2S2/c15-13-12(14(16)19)11(9-5-2-6-20-9)10-7(17)3-1-4-8(10)18-13/h2,5-6,11H,1,3-4,15H2,(H2,16,19)
InChIKeyGBNVQLYYNTXFPY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.33
Rot. Bonds2

About 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide

2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide (PubChem CID 3703878) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide.

Molecular Properties

Compound Name2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide
PubChem CID3703878
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide
SMILESNC(=S)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C14H14N2O2S2/c15-13-12(14(16)19)11(9-5-2-6-20-9)10-7(17)3-1-4-8(10)18-13/h2,5-6,11H,1,3-4,15H2,(H2,16,19)
InChIKeyGBNVQLYYNTXFPY-UHFFFAOYSA-N
XLogP2.33
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide?
The IUPAC name of 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide (CID 3703878) is 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide.
What is the SMILES notation for 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide?
The canonical SMILES for 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide is NC(=S)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide?
The InChIKey is GBNVQLYYNTXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c15-13-12(14(16)19)11(9-5-2-6-20-9)10-7(17)3-1-4-8(10)18-13/h2,5-6,11H,1,3-4,15H2,(H2,16,19).
What are the key properties of 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide?
2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide has a molecular weight of 306.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide is sourced from PubChem (CID 3703878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).