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Chemical ID: 7144909

Chemical ID:

7144909

Name [?]:

1-allyl-3-(4-phenylthiazol-2-yl)-thiourea

SMILES [?]:

C=CCNC(=S)Nc1nc(cs1)c2ccccc2

InChi [?]:

InChI=1/C13H13N3S2/c1-2-8-14-12(17)16-13-15-11(9-18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,3,11,13,10,5,8,4,9,7,6,12/E:(4,5)(6,7)/rA:18nCCCNCSNCNCCSCCCCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃S₂
All Atoms:	31
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	10.244
Area:	468.493
Solvation:	-1.46828
Coulombic:	-33.7916

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	275.395
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.14
LogP (Chemaxon):	4.17

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