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Chemical ID: 6803426

Chemical ID:

6803426

Name [?]:

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

SMILES [?]:

Cc1ccccc1NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3

InChi [?]:

InChI=1/C21H25FN2S/c1-16-7-5-6-10-20(16)23-21(25)24(19-8-3-2-4-9-19)15-17-11-13-18(22)14-12-17/h5-7,10-14,19H,2-4,8-9,15H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,4,5,3,21,25,6,14,18,15,17,12,2,13,16,20,7,9,19,8,11,10/E:(3,4)(8,9)(11,12)(13,14)/rA:25nCCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅FN₂S
All Atoms:	50
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1039
Area:	527.006
Solvation:	-2.0712
Coulombic:	-26.5567

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	356.501
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.18
LogP (Chemaxon):	5.65

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