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Chemical ID: 6313304

Cc1cccc(c1NC(=S)N(CCCN2CCOCC2)Cc3ccncc3)Cl

Chemical ID:

6313304

Name [?]:

3-(2-chloro-6-methyl-phenyl)-1-(3-morpholinopropyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1cccc(c1NC(=S)N(CCCN2CCOCC2)Cc3ccncc3)Cl

InChi [?]:

InChI=1/C21H27ClN4OS/c1-17-4-2-5-19(22)20(17)24-21(28)26(16-18-6-8-23-9-7-18)11-3-10-25-12-14-27-15-13-25/h2,4-9H,3,10-16H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,4,13,3,5,23,27,24,26,14,12,16,20,17,19,21,2,22,6,7,9,28,25,8,15,11,18,10/E:(6,7)(8,9)(12,13)(14,15)/rA:28nCCCCCCCNCSNCCCNCCOCCCCCCNCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;s21;s22;d23;s24;d25;d22s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇ClN₄OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.469
Area:	617.818
Solvation:	-3.97649
Coulombic:	-38.1739

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.984
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.37
LogP (Chemaxon):	2.17

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