10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C16H21N3OS — CID 86976688

IUPAC10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=C(C)CN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C16H21N3OS/c1-4-19(8-10(2)3)9-13-17-15(20)14-11-6-5-7-12(11)21-16(14)18-13/h2,4-9H2,1,3H3,(H,17,18,20)
InChIKeyFDVWMWKKOHWHJC-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.87
Rot. Bonds5

About 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 86976688) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID86976688
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=C(C)CN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C16H21N3OS/c1-4-19(8-10(2)3)9-13-17-15(20)14-11-6-5-7-12(11)21-16(14)18-13/h2,4-9H2,1,3H3,(H,17,18,20)
InChIKeyFDVWMWKKOHWHJC-UHFFFAOYSA-N
XLogP2.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16640306
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CID 46016312
2-[[ethyl-[(2S)-2-hydroxy-3-phenylpropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93184287
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one
CID 50896378
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580

Frequently Asked Questions

What is the IUPAC name of 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 86976688) is 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=C(C)CN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is FDVWMWKKOHWHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-19(8-10(2)3)9-13-17-15(20)14-11-6-5-7-12(11)21-16(14)18-13/h2,4-9H2,1,3H3,(H,17,18,20).
What are the key properties of 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 303.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 86976688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).