ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7173271

Chemical ID:

7173271

Name [?]:

3-(5-fluoro-2-methyl-phenyl)-1-[1-(o-tolylmethyl)pyrazol-4-yl]-thiourea

SMILES [?]:

Cc1ccccc1Cn2cc(cn2)NC(=S)Nc3cc(ccc3C)F

InChi [?]:

InChI=1/C19H19FN4S/c1-13-5-3-4-6-15(13)11-24-12-17(10-21-24)22-19(25)23-18-9-16(20)8-7-14(18)2/h3-10,12H,11H2,1-2H3,(H2,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,24,4,5,3,6,22,21,19,12,8,10,2,23,7,20,11,18,15,25,13,14,17,9,16/rA:25nCCCCCCCCNCCCNNCSNCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉FN₄S
All Atoms:	44
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5293
Area:	552.801
Solvation:	-3.29073
Coulombic:	-32.8731

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	354.446
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.69
LogP (Chemaxon):	4.71

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