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Chemical ID: 7169663

Chemical ID:

7169663

Name [?]:

1-(m-tolyl)-3-[1-(o-tolylmethyl)pyrazol-4-yl]-thiourea

SMILES [?]:

Cc1cccc(c1)NC(=S)Nc2cnn(c2)Cc3ccccc3C

InChi [?]:

InChI=1/C19H20N4S/c1-14-6-5-9-17(10-14)21-19(24)22-18-11-20-23(13-18)12-16-8-4-3-7-15(16)2/h3-11,13H,12H2,1-2H3,(H2,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,24,21,20,4,3,22,19,5,7,13,17,16,2,23,18,6,12,9,14,8,11,15,10/rA:24nCCCCCCCNCSNCCNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄S
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1448
Area:	546.464
Solvation:	-2.51683
Coulombic:	-29.8264

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.455
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.74
LogP (Chemaxon):	5.22

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