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Chemical ID: 6327671

CC(C)c1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(c(c3)Cl)F

Chemical ID:

6327671

Name [?]:

3-(3-chloro-4-fluoro-phenyl)-1-[(4-isopropylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

SMILES [?]:

CC(C)c1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(c(c3)Cl)F

InChi [?]:

InChI=1/C25H26ClFN2OS/c1-17(2)20-8-4-18(5-9-20)15-29(16-19-6-11-22(30-3)12-7-19)25(31)28-21-10-13-24(27)23(26)14-21/h4-14,17H,15-16H2,1-3H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,3,20,6,8,14,18,5,9,25,15,17,26,29,10,12,2,7,13,4,24,16,28,27,21,30,31,23,11,19,22/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:31nCCCCCCCCCCNCCCCCCCOCCSNCCCCCCClF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆ClFN₂OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0442
Area:	681.186
Solvation:	-3.98545
Coulombic:	-33.9232

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.004
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.78
LogP (Chemaxon):	7.48

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