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Chemical ID: 6312706

Cc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccncc3

Chemical ID:

6312706

Name [?]:

1-(3-morpholinopropyl)-3-(m-tolyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccncc3

InChi [?]:

InChI=1/C21H28N4OS/c1-18-4-2-5-20(16-18)23-21(27)25(17-19-6-8-22-9-7-19)11-3-10-24-12-14-26-15-13-24/h2,4-9,16H,3,10-15,17H2,1H3,(H,23,27)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4436
Area:	622.838
Solvation:	-4.12734
Coulombic:	-37.504

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	384.539
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.96
LogP (Chemaxon):	2.95

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