N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine

C17H23N5S — CID 110432281

IUPACN',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine
SMILESCCN(CC)CCCCNc1ncnc2c1sc1ncccc12
InChIInChI=1S/C17H23N5S/c1-3-22(4-2)11-6-5-9-18-16-15-14(20-12-21-16)13-8-7-10-19-17(13)23-15/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,20,21)
InChIKeyKNXBVSZISUFWNT-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.77
Rot. Bonds8

About N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine

N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine (PubChem CID 110432281) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine
PubChem CID110432281
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC NameN',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine
SMILESCCN(CC)CCCCNc1ncnc2c1sc1ncccc12
InChIInChI=1S/C17H23N5S/c1-3-22(4-2)11-6-5-9-18-16-15-14(20-12-21-16)13-8-7-10-19-17(13)23-15/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,20,21)
InChIKeyKNXBVSZISUFWNT-UHFFFAOYSA-N
XLogP3.77
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432243
6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 71072826
N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
N-cyclopentyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432237
4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
CID 110435132
N',N'-diethyl-N-thieno[3,2-d]pyrimidin-4-ylethane-1,2-diamine
CID 43236110
N',N'-diethyl-N-(7-methoxyquinazolin-4-yl)butane-1,4-diamine
CID 21003124
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
CID 110435135
1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
4-N-[3-(diethylamino)propyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80777327
N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435108
N-pentyl-5H-pyrimido[5,4-b]indol-4-amine
CID 2018302

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine?
The IUPAC name of N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine (CID 110432281) is N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine.
What is the SMILES notation for N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine?
The canonical SMILES for N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine is CCN(CC)CCCCNc1ncnc2c1sc1ncccc12.
What is the InChIKey of N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine?
The InChIKey is KNXBVSZISUFWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-3-22(4-2)11-6-5-9-18-16-15-14(20-12-21-16)13-8-7-10-19-17(13)23-15/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,20,21).
What are the key properties of N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine?
N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine has a molecular weight of 329.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine is sourced from PubChem (CID 110432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).