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Chemical ID: 6316224

Chemical ID:

6316224

Name [?]:

3-benzyl-1-(3-imidazol-1-ylpropyl)-1-(o-tolylmethyl)thiourea

SMILES [?]:

Cc1ccccc1CN(CCCn2ccnc2)C(=S)NCc3ccccc3

InChi [?]:

InChI=1/C22H26N4S/c1-19-8-5-6-11-21(19)17-26(14-7-13-25-15-12-23-18-25)22(27)24-16-20-9-3-2-4-10-20/h2-6,8-12,15,18H,7,13-14,16-17H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,4,5,11,3,23,27,6,15,12,10,14,21,8,17,2,22,7,18,16,20,13,9,19/E:(3,4)(9,10)/rA:27nCCCCCCCCNCCCNCCNCCSNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;d14;s15;s13d16;s9;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2249
Area:	637.603
Solvation:	-2.71517
Coulombic:	-33.0692

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	378.535
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.96
LogP (Chemaxon):	4.06

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

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Chemical Mix	Source	External ID	Descriptor	Value