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Chemical ID: 6317034

Chemical ID:

6317034

Name [?]:

3-(2-chlorophenyl)-1-cyclopropyl-1-(3-pyridylmethyl)thiourea

SMILES [?]:

c1ccc(c(c1)NC(=S)N(Cc2cccnc2)C3CC3)Cl

InChi [?]:

InChI=1/C16H16ClN3S/c17-14-5-1-2-6-15(14)19-16(21)20(13-7-8-13)11-12-4-3-9-18-10-12/h1-6,9-10,13H,7-8,11H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:2,1,14,13,3,6,19,20,15,17,11,12,18,4,5,8,21,16,7,10,9/E:(7,8)/rA:21nCCCCCCNCSNCCCCCNCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s18s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClN₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5037
Area:	490.218
Solvation:	-1.75172
Coulombic:	-26.1149

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	317.837
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.88
LogP (Chemaxon):	3.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value