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Chemical ID: 6803457

c1ccc(cc1)Oc2ccc(cc2)NC(=S)N(Cc3ccccc3Cl)C4CCCC4

Chemical ID:

6803457

Name [?]:

1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(4-phenoxyphenyl)-thiourea

SMILES [?]:

c1ccc(cc1)Oc2ccc(cc2)NC(=S)N(Cc3ccccc3Cl)C4CCCC4

InChi [?]:

InChI=1/C25H25ClN2OS/c26-24-13-7-4-8-19(24)18-28(21-9-5-6-10-21)25(30)27-20-14-16-23(17-15-20)29-22-11-2-1-3-12-22/h1-4,7-8,11-17,21H,5-6,9-10,18H2,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,21,28,29,22,20,27,30,3,5,23,10,12,9,13,18,19,11,26,4,8,24,15,25,14,17,7,16/E:(2,3)(5,6)(9,10)(11,12)(14,15)(16,17)/rA:30nCCCCCCOCCCCCCNCSNCCCCCCCClCCCCC/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;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅ClN₂OS
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4823
Area:	623.19
Solvation:	-2.09741
Coulombic:	-31.8612

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	436.998
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.33
LogP (Chemaxon):	7.24

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