ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate

C20H20N4O3S2 — CID 23850980

IUPACethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
SMILESCCOC(=O)n1c(NC(=S)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H20N4O3S2/c1-3-27-20(26)24-17(25)15-13-5-4-6-14(13)29-16(15)22-18(24)23-19(28)21-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3,(H2,21,22,23,28)
InChIKeyXXFVUYIKNJSGRS-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.07
Rot. Bonds3

About ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate

ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate (PubChem CID 23850980) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
PubChem CID23850980
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Nameethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
SMILESCCOC(=O)n1c(NC(=S)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H20N4O3S2/c1-3-27-20(26)24-17(25)15-13-5-4-6-14(13)29-16(15)22-18(24)23-19(28)21-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3,(H2,21,22,23,28)
InChIKeyXXFVUYIKNJSGRS-UHFFFAOYSA-N
XLogP4.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate with MolForge

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Related Compounds

(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
4-[[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 4797769
N-(4-methylphenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1036455
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22330496
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 112780688
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
11-ethyl-10-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 913257

Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate?
The IUPAC name of ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate (CID 23850980) is ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate.
What is the SMILES notation for ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate?
The canonical SMILES for ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate is CCOC(=O)n1c(NC(=S)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate?
The InChIKey is XXFVUYIKNJSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-3-27-20(26)24-17(25)15-13-5-4-6-14(13)29-16(15)22-18(24)23-19(28)21-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3,(H2,21,22,23,28).
What are the key properties of ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate?
ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate is sourced from PubChem (CID 23850980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).