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Chemical ID: 6803421

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3

Chemical ID:

6803421

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3

InChi [?]:

InChI=1/C21H25FN2OS/c1-25-20-13-11-18(12-14-20)23-21(26)24(19-5-3-2-4-6-19)15-16-7-9-17(22)10-8-16/h7-14,19H,2-6,15H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,22,26,15,19,16,18,5,7,4,8,13,14,17,6,21,3,10,20,9,12,2,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCOCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅FN₂OS
All Atoms:	51
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5617
Area:	559.699
Solvation:	-3.43076
Coulombic:	-32.7662

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	372.5
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.87
LogP (Chemaxon):	5.58

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