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Chemical ID: 6314325

Chemical ID:

6314325

Name [?]:

1-phenethyl-3-phenyl-1-(3-pyridylmethyl)thiourea

SMILES [?]:

c1ccc(cc1)CCN(Cc2cccnc2)C(=S)Nc3ccccc3

InChi [?]:

InChI=1/C21H21N3S/c25-21(23-20-11-5-2-6-12-20)24(17-19-10-7-14-22-16-19)15-13-18-8-3-1-4-9-18/h1-12,14,16H,13,15,17H2,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,13,3,5,12,21,25,7,14,8,16,10,4,11,20,17,15,19,9,18/E:(3,4)(5,6)(8,9)(11,12)/rA:25nCCCCCCCCNCCCCCNCCSNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8356
Area:	571.63
Solvation:	-2.45519
Coulombic:	-27.257

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	347.478
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.58
LogP (Chemaxon):	4.82

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