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Chemical ID: 5676077

CC(C)N(Cc1ccccc1)C(=S)Nc2ccc(cc2)Oc3ccccc3

Chemical ID:

5676077

Name [?]:

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

SMILES [?]:

CC(C)N(Cc1ccccc1)C(=S)Nc2ccc(cc2)Oc3ccccc3

InChi [?]:

InChI=1/C23H24N2OS/c1-18(2)25(17-19-9-5-3-6-10-19)23(27)24-20-13-15-22(16-14-20)26-21-11-7-4-8-12-21/h3-16,18H,17H2,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,3,9,25,8,10,24,26,7,11,23,27,16,20,17,19,5,2,6,15,22,18,12,14,4,21,13/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:27nCCCNCCCCCCCCSNCCCCCCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s4;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4899
Area:	586.943
Solvation:	-2.18364
Coulombic:	-30.9264

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.516
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.33
LogP (Chemaxon):	6.29

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