11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C15H19N3OS2 — CID 171363171

IUPAC11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCN(CC)Cc1cn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C15H19N3OS2/c1-5-17(6-2)7-11-8-18-14(19)12-9(3)10(4)20-13(12)16-15(18)21-11/h8H,5-7H2,1-4H3
InChIKeyRSCRPJRJFNREKM-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.43
Rot. Bonds4

About 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 171363171) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID171363171
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCN(CC)Cc1cn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C15H19N3OS2/c1-5-17(6-2)7-11-8-18-14(19)12-9(3)10(4)20-13(12)16-15(18)21-11/h8H,5-7H2,1-4H3
InChIKeyRSCRPJRJFNREKM-UHFFFAOYSA-N
XLogP3.43
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39110398
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
N,N-diethyl-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410608
3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39109890
ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39110436
2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 17454576
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
CID 694417
4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 10832127
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
2-amino-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 44726072

Frequently Asked Questions

What is the IUPAC name of 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 171363171) is 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is CCN(CC)Cc1cn2c(=O)c3c(C)c(C)sc3nc2s1.
What is the InChIKey of 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is RSCRPJRJFNREKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-5-17(6-2)7-11-8-18-14(19)12-9(3)10(4)20-13(12)16-15(18)21-11/h8H,5-7H2,1-4H3.
What are the key properties of 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 321.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 171363171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).