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Chemical ID: 4456528

Chemical ID:

4456528

Name [?]:

1-benzyl-3-(4-phenoxyphenyl)-thiourea

SMILES [?]:

c1ccc(cc1)CNC(=S)Nc2ccc(cc2)Oc3ccccc3

InChi [?]:

InChI=1/C20H18N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H2,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,22,2,6,21,23,3,5,20,24,13,17,14,16,7,4,12,19,15,9,8,11,18,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCNCSNCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6724
Area:	555.12
Solvation:	-2.2056
Coulombic:	-35.6241

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	334.436
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.88
LogP (Chemaxon):	5.29

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