6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C21H24N6O2S3 — CID 87624255

IUPAC6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCCN(C(=S)N1Cc2nc3sc(C(N)=O)c(N)c3c(-c3cccs3)c2C1)N1CCOCC1
InChIInChI=1S/C21H24N6O2S3/c1-2-27(26-5-7-29-8-6-26)21(30)25-10-12-13(11-25)24-20-16(15(12)14-4-3-9-31-14)17(22)18(32-20)19(23)28/h3-4,9H,2,5-8,10-11,22H2,1H3,(H2,23,28)
InChIKeyOAMLDZNYYCOCEL-UHFFFAOYSA-N
MW488.66 g/mol
LogP2.88
Rot. Bonds4

About 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 87624255) has the molecular formula C21H24N6O2S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID87624255
Molecular FormulaC21H24N6O2S3
Molecular Weight488.66 g/mol
Exact Mass488.11
IUPAC Name6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCCN(C(=S)N1Cc2nc3sc(C(N)=O)c(N)c3c(-c3cccs3)c2C1)N1CCOCC1
InChIInChI=1S/C21H24N6O2S3/c1-2-27(26-5-7-29-8-6-26)21(30)25-10-12-13(11-25)24-20-16(15(12)14-4-3-9-31-14)17(22)18(32-20)19(23)28/h3-4,9H,2,5-8,10-11,22H2,1H3,(H2,23,28)
InChIKeyOAMLDZNYYCOCEL-UHFFFAOYSA-N
XLogP2.88
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 87624255) is 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is CCN(C(=S)N1Cc2nc3sc(C(N)=O)c(N)c3c(-c3cccs3)c2C1)N1CCOCC1.
What is the InChIKey of 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is OAMLDZNYYCOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S3/c1-2-27(26-5-7-29-8-6-26)21(30)25-10-12-13(11-25)24-20-16(15(12)14-4-3-9-31-14)17(22)18(32-20)19(23)28/h3-4,9H,2,5-8,10-11,22H2,1H3,(H2,23,28).
What are the key properties of 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-[ethyl(morpholin-4-yl)carbamothioyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 87624255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).