ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6128082

CC(C)(C)c1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6128082

Name [?]:

3-(4-chlorophenyl)-1-(3-pyridylmethyl)-1-[(4-tert-butylphenyl)methyl]thiourea

SMILES [?]:

CC(C)(C)c1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H26ClN3S/c1-24(2,3)20-8-6-18(7-9-20)16-28(17-19-5-4-14-26-15-19)23(29)27-22-12-10-21(25)11-13-22/h4-15H,16-17H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,3,4,16,15,7,9,6,10,25,27,24,28,17,19,11,13,8,14,5,26,23,20,2,29,18,22,12,21/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCCCNCCCCCNCCSNCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆ClN₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7997
Area:	650.84
Solvation:	-2.47129
Coulombic:	-27.7298

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.002
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.86
LogP (Chemaxon):	6.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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