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Chemical ID: 6317220

Chemical ID:

6317220

Name [?]:

1-cyclopropyl-3-(2-isopropyl-3-methyl-phenyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

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

InChi [?]:

InChI=1/C20H25N3S/c1-14(2)19-15(3)5-4-6-18(19)22-20(24)23(17-7-8-17)13-16-9-11-21-12-10-16/h4-6,9-12,14,17H,7-8,13H2,1-3H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:9,10,1,4,3,5,23,24,17,21,18,20,15,8,2,16,22,6,7,12,19,11,14,13/E:(1,2)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCNCSNCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.8979
Area:	513.337
Solvation:	-1.93556
Coulombic:	-25.5074

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	339.499
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.89
LogP (Chemaxon):	4.2

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