10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C20H23N3S — CID 91965977

IUPAC10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3S/c1-3-23(4-2)19-18-15-11-8-12-16(15)24-20(18)22-17(21-19)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyAAUXWGUWGNXXBK-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.62
Rot. Bonds5

About 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 91965977) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID91965977
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3S/c1-3-23(4-2)19-18-15-11-8-12-16(15)24-20(18)22-17(21-19)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyAAUXWGUWGNXXBK-UHFFFAOYSA-N
XLogP4.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 42803178
10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930
10-benzyl-N-(3-ethoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965937
2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 58727559
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
1-N-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 91965766
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylphenol
CID 91965912
2-benzyl-N,N-diethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965023
10-benzyl-N-(2,4-dichlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965898
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 91965977) is 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is AAUXWGUWGNXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-3-23(4-2)19-18-15-11-8-12-16(15)24-20(18)22-17(21-19)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 337.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 91965977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).