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Chemical ID: 6175067

CCOc1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(cc3)Br

Chemical ID:

6175067

Name [?]:

3-(4-bromophenyl)-1-[(4-ethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

SMILES [?]:

CCOc1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C24H25BrN2O2S/c1-3-29-23-14-6-19(7-15-23)17-27(16-18-4-12-22(28-2)13-5-18)24(30)26-21-10-8-20(25)9-11-21/h4-15H,3,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,20,2,14,18,6,8,26,28,25,29,15,17,5,9,12,10,13,7,27,24,16,4,21,30,23,11,19,3,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCOCCCCCCCNCCCCCCCOCCSNCCCCCCBr/rB:s1;s2;s3;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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅BrN₂O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4843
Area:	673.335
Solvation:	-4.34903
Coulombic:	-36.8163

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.438
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.72
LogP (Chemaxon):	6.51

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