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Chemical ID: 6311916

Chemical ID:

6311916

Name [?]:

1-cyclopropyl-3-(2,6-diethylphenyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

CCc1cccc(c1NC(=S)N(Cc2ccncc2)C3CC3)CC

InChi [?]:

InChI=1/C20H25N3S/c1-3-16-6-5-7-17(4-2)19(16)22-20(24)23(18-8-9-18)14-15-10-12-21-13-11-15/h5-7,10-13,18H,3-4,8-9,14H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,24,2,23,5,4,6,21,22,15,19,16,18,13,14,3,7,20,8,10,17,9,12,11/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/rA:24nCCCCCCCCNCSNCCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;s7;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5699
Area:	496.374
Solvation:	-1.83942
Coulombic:	-25.6974

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	339.499
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.63
LogP (Chemaxon):	3.62

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