N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine

C20H27N3S — CID 150125575

IUPACN-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(CN)c2c1Cc1ccccc1S2
InChIInChI=1S/C20H27N3S/c1-3-23(4-2)12-11-22-18-10-9-16(14-21)20-17(18)13-15-7-5-6-8-19(15)24-20/h5-10,22H,3-4,11-14,21H2,1-2H3
InChIKeyFADOVBPVWGWIGQ-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.95
Rot. Bonds7

About N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine

N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 150125575) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID150125575
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC NameN-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(CN)c2c1Cc1ccccc1S2
InChIInChI=1S/C20H27N3S/c1-3-23(4-2)12-11-22-18-10-9-16(14-21)20-17(18)13-15-7-5-6-8-19(15)24-20/h5-10,22H,3-4,11-14,21H2,1-2H3
InChIKeyFADOVBPVWGWIGQ-UHFFFAOYSA-N
XLogP3.95
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(diethylamino)ethylamino]-9H-thioxanthene-2,4-diol
CID 54399393
N-[9-(aminomethyl)-5-methylidenethiochromeno[2,3-b]pyridin-6-yl]-N',N'-diethylethane-1,2-diamine;ethane
CID 142807852
2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one
CID 67799241
bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
CID 174555827
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol
CID 67799243
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
CID 138398310
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
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
5-N-[2-(diethylamino)ethyl]quinoline-5,8-diamine
CID 43449423
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
CID 142807817

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine (CID 150125575) is N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc(CN)c2c1Cc1ccccc1S2.
What is the InChIKey of N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is FADOVBPVWGWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-3-23(4-2)12-11-22-18-10-9-16(14-21)20-17(18)13-15-7-5-6-8-19(15)24-20/h5-10,22H,3-4,11-14,21H2,1-2H3.
What are the key properties of N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 341.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 150125575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).