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Chemical ID: 4503585

CSc1ccc(cc1)N2CCN(CC2)CCNC(=O)Nc3cccc(c3)Cl

Chemical ID:

4503585

Name [?]:

3-(3-chlorophenyl)-1-[2-[4-(4-methylsulfanylphenyl)piperazin-1-yl]ethyl]urea

SMILES [?]:

CSc1ccc(cc1)N2CCN(CC2)CCNC(=O)Nc3cccc(c3)Cl

InChi [?]:

InChI=1/C20H25ClN4OS/c1-27-19-7-5-18(6-8-19)25-13-11-24(12-14-25)10-9-22-20(26)23-17-4-2-3-16(21)15-17/h2-8,15H,9-14H2,1H3,(H2,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,23,24,22,5,7,4,8,16,15,11,13,10,14,26,25,21,6,3,18,27,17,20,12,9,19,2/E:(5,6)(7,8)(11,12)(13,14)/rA:27nCSCCCCCCNCCNCCCCNCONCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;s15;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅ClN₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9489
Area:	649.217
Solvation:	-3.28152
Coulombic:	-47.7829

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	404.958
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.94
LogP (Chemaxon):	4.46

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