2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine

C17H23N3S — CID 97356634

IUPAC2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1nc2c3c(c(C)ccc31)SC(C)=C2
InChIInChI=1S/C17H23N3S/c1-5-19(6-2)9-10-20-15-8-7-12(3)17-16(15)14(18-20)11-13(4)21-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPBSGTHLZMQCHOU-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.15
Rot. Bonds5

About 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine

2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine (PubChem CID 97356634) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine
PubChem CID97356634
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1nc2c3c(c(C)ccc31)SC(C)=C2
InChIInChI=1S/C17H23N3S/c1-5-19(6-2)9-10-20-15-8-7-12(3)17-16(15)14(18-20)11-13(4)21-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPBSGTHLZMQCHOU-UHFFFAOYSA-N
XLogP4.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 20732270
ethane;N-ethyl-N-methyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 142807868
2-[2-(diethylamino)ethyl]-6-(2,5-dimethylphenyl)pyridazin-3-one
CID 7672173
N,N-diethyl-2-(5-methoxy-10-nitro-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 14872074
10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;trihydrochloride
CID 139725681
N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]propane-1,3-diamine;hydrochloride
CID 139644093
N,N-diethyl-2-(8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11370754
1-[2-(diethylamino)ethyl]indazol-3-amine
CID 107913543
N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]formamide
CID 10341523
N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide
CID 14872078
N,N-diethyl-2-(5-methyl-3-phenylindazol-1-yl)ethanamine;hydrochloride
CID 12819472
2-(3,5-dibromopyrazol-1-yl)-N,N-diethylethanamine
CID 114692675

Frequently Asked Questions

What is the IUPAC name of 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine (CID 97356634) is 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine is CCN(CC)CCn1nc2c3c(c(C)ccc31)SC(C)=C2.
What is the InChIKey of 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine?
The InChIKey is PBSGTHLZMQCHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-5-19(6-2)9-10-20-15-8-7-12(3)17-16(15)14(18-20)11-13(4)21-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine?
2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine has a molecular weight of 301.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine is sourced from PubChem (CID 97356634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).