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Chemical ID: 6974005

Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)c3ccccc3

Chemical ID:

6974005

Name [?]:

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]thiocarbamoyl]benzamide

SMILES [?]:

Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H21N3O3S2/c1-15-8-13-20(16(2)14-15)25-30(27,28)19-11-9-18(10-12-19)23-22(29)24-21(26)17-6-4-3-5-7-17/h3-14,25H,1-2H3,(H2,23,24,26,29)

InChi Info:

AuxInfo=1/1/N:1,8,28,27,29,26,30,3,15,17,14,18,4,7,2,6,25,16,13,5,23,20,19,22,9,24,11,12,21,10/E:(4,5)(6,7)(9,10)(11,12)(27,28)/CRV:30.6/rA:30nCCCCCCCCNSOOCCCCCCNCSNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₃S₂
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6873
Area:	639.127
Solvation:	-3.29089
Coulombic:	-47.3123

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.553
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	4.8
LogP (Chemaxon):	5.06

Name Annotations

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

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