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Chemical ID: 6803369

c1ccc(cc1)Oc2ccc(cc2)NC(=S)N(Cc3ccccc3F)C4CCCCC4

Chemical ID:

6803369

Name [?]:

1-cyclohexyl-1-[(2-fluorophenyl)methyl]-3-(4-phenoxyphenyl)-thiourea

SMILES [?]:

c1ccc(cc1)Oc2ccc(cc2)NC(=S)N(Cc3ccccc3F)C4CCCCC4

InChi [?]:

InChI=1/C26H27FN2OS/c27-25-14-8-7-9-20(25)19-29(22-10-3-1-4-11-22)26(31)28-21-15-17-24(18-16-21)30-23-12-5-2-6-13-23/h2,5-9,12-18,22H,1,3-4,10-11,19H2,(H,28,31)

InChi Info:

AuxInfo=1/1/N:29,1,28,30,2,6,21,22,20,27,31,3,5,23,10,12,9,13,18,19,11,26,4,8,24,15,25,14,17,7,16/E:(3,4)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:31nCCCCCCOCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;s17;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇FN₂OS
All Atoms:	58
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8887
Area:	626.608
Solvation:	-2.77646
Coulombic:	-35.2462

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	434.57
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.43
LogP (Chemaxon):	7.26

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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