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Chemical ID: 4692866

Chemical ID:

4692866

Name [?]:

N-[(2-methyl-3,3-dioxo-3$l^{6},7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-5-ylidene)amino]butanamide

SMILES [?]:

CCCC(=O)NN=C1CS(=O)(=O)N(c2c1scc2)C

InChi [?]:

InChI=1/C11H15N3O3S2/c1-3-4-10(15)13-12-8-7-19(16,17)14(2)9-5-6-18-11(8)9/h5-6H,3-4,7H2,1-2H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,19,2,3,18,17,9,8,14,4,15,7,6,13,5,11,12,16,10/E:(16,17)/CRV:19.6/rA:19cCCCCONNCCSOONCCSCCC/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;d10;s10;s13;s8d14;s15;s16;s14d17;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅N₃O₃S₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	6.74759
Area:	478.343
Solvation:	-5.21098
Coulombic:	-21.3369

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	301.387
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.59
LogP (Chemaxon):	0.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value