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Chemical ID: 4208734

Chemical ID:

4208734

Name [?]:

3-(4-bromophenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

c1cc(cnc1)CNC(=S)Nc2ccc(cc2)Br

InChi [?]:

InChI=1/C13H12BrN3S/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,14,16,13,17,6,4,7,3,15,12,9,18,5,8,11,10/E:(3,4)(5,6)/rA:18nCCCCNCCNCSNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂BrN₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84663
Area:	468.017
Solvation:	-1.85379
Coulombic:	-30.0004

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	322.225
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.95
LogP (Chemaxon):	3.34

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