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Chemical ID: 5592663

Chemical ID:

5592663

Name [?]:

2-bromo-N-[(4-methylsulfanylphenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

CSc1ccc(cc1)C=NNC(=O)CNC(=O)c2ccccc2Br

InChi [?]:

InChI=1/C17H16BrN3O2S/c1-24-13-8-6-12(7-9-13)10-20-21-16(22)11-19-17(23)14-4-2-3-5-15(14)18/h2-10H,11H2,1H3,(H,19,23)(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,20,21,19,22,5,7,4,8,9,14,6,3,18,23,12,16,24,15,10,11,13,17,2/E:(6,7)(8,9)/rA:24nCSCCCCCCCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆BrN₃O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2652
Area:	578.185
Solvation:	-4.18947
Coulombic:	-42.0265

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	406.298
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.71
LogP (Chemaxon):	3.61

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