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Chemical ID: 6771920

Chemical ID:

6771920

Name [?]:

4-[(4-fluorophenyl)methylsulfanyl]-3-isopentyl-9-thia-3,5-diazabicyclo[4.3.0]nona-4,7,10-trien-2-one

SMILES [?]:

CC(C)CCn1c(=O)c2c(ccs2)nc1SCc3ccc(cc3)F

InChi [?]:

InChI=1/C18H19FN2OS2/c1-12(2)7-9-21-17(22)16-15(8-10-23-16)20-18(21)24-11-13-3-5-14(19)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,19,23,20,22,4,11,5,12,17,2,18,21,10,9,7,15,24,14,6,8,13,16/E:(1,2)(3,4)(5,6)/rA:24nCCCCCNCOCCCCSNCSCCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s10;s6d14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉FN₂OS₂
All Atoms:	43
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3336
Area:	557.596
Solvation:	-2.60631
Coulombic:	-29.9387

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	362.487
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.4
LogP (Chemaxon):	5.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value