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Chemical ID: 6141106

Cc1ccc(cc1)N2C3CS(=O)(=O)CC3N(C2=S)c4ccc(cc4)F

Chemical ID:

6141106

Name [?]:

6-(4-fluorophenyl)-3,3-dioxo-8-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione

SMILES [?]:

Cc1ccc(cc1)N2C3CS(=O)(=O)CC3N(C2=S)c4ccc(cc4)F

InChi [?]:

InChI=1/C18H17FN2O2S2/c1-12-2-6-14(7-3-12)20-16-10-25(22,23)11-17(16)21(18(20)24)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,21,23,4,6,20,24,10,14,2,22,5,19,9,15,17,25,8,16,12,13,18,11/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:25cCCCCCCCNCCSOOCCNCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;d11;s11;s9s14;s15;s8s16;d17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FN₂O₂S₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	9.36256
Area:	538.376
Solvation:	-4.09683
Coulombic:	-20.4301

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	376.47
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.62
LogP (Chemaxon):	3.01

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value