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Chemical ID: 6238629

Chemical ID:

6238629

Name [?]:

4-(4-bromophenyl)-2-thioxo-1,3,4,6,7,8-hexahydroquinazolin-5-one

SMILES [?]:

c1cc(ccc1C2C3=C(CCCC3=O)NC(=S)N2)Br

InChi [?]:

InChI=1/C14H13BrN2OS/c15-9-6-4-8(5-7-9)13-12-10(16-14(19)17-13)2-1-3-11(12)18/h4-7,13H,1-3H2,(H2,16,17,19)

InChi Info:

AuxInfo=1/1/N:11,10,12,1,5,2,4,6,3,9,13,8,7,16,19,15,18,14,17/E:(4,5)(6,7)/rA:19cCCCCCCCCCCCCCONCSNBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s11;s8s12;d13;s9;s15;d16;s7s16;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃BrN₂OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	9.38365
Area:	447.055
Solvation:	-1.79272
Coulombic:	-32.5844

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	337.236
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.58
LogP (Chemaxon):	2.46

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