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Chemical ID: 5830664

Chemical ID:

5830664

Name [?]:

N-ethyl-N-[(7-phenyl-2-thia-5,8-diazabicyclo[3.3.0]octa-3,6,8-trien-6-yl)methyl]ethanamine

SMILES [?]:

CCN(CC)Cc1c(nc2n1ccs2)c3ccccc3

InChi [?]:

InChI=1/C16H19N3S/c1-3-18(4-2)12-14-15(13-8-6-5-7-9-13)17-16-19(14)10-11-20-16/h5-11H,3-4,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,18,17,19,16,20,12,13,6,15,7,8,10,9,3,11,14/E:(1,2)(3,4)(6,7)(8,9)/rA:20nCCNCCCCCNCNCCSCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;s7s10;s11;d12;s10s13;s8;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.8719
Area:	462.93
Solvation:	-1.70134
Coulombic:	-19.4243

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	285.408
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.86
LogP (Chemaxon):	3.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value