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Chemical ID: 6313028

Chemical ID:

6313028

Name [?]:

1-cyclopropyl-3-(2,3-dimethylphenyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1cccc(c1C)NC(=S)N(Cc2ccncc2)C3CC3

InChi [?]:

InChI=1/C18H21N3S/c1-13-4-3-5-17(14(13)2)20-18(22)21(16-6-7-16)12-15-8-10-19-11-9-15/h3-5,8-11,16H,6-7,12H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,8,4,3,5,21,22,15,19,16,18,13,2,7,14,20,6,10,17,9,12,11/E:(6,7)(8,9)(10,11)/rA:22nCCCCCCCCNCSNCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.61
Area:	502.455
Solvation:	-1.95137
Coulombic:	-24.8914

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.446
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.92
LogP (Chemaxon):	3.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value