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Chemical ID: 5607568

Chemical ID:

5607568

Name [?]:

N-butyl-4-(2-hydroxyphenyl)-1$l^{4}-thia-2,5-diazacyclopenta-1,3,5-triene-3-carboxamide

SMILES [?]:

CCCCNC(=O)C1=C(N=S=N1)c2ccccc2O

InChi [?]:

InChI=1/C13H15N3O2S/c1-2-3-8-14-13(18)12-11(15-19-16-12)9-6-4-5-7-10(9)17/h4-7,17H,2-3,8H2,1H3,(H,14,18)

InChi Info:

AuxInfo=1/1/N:1,2,3,15,16,14,17,4,13,18,9,8,6,5,10,12,19,7,11/CRV:19.4/rA:19nCCCCNCOCCNSNCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8d11;s9;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.49158
Area:	467.777
Solvation:	-2.20284
Coulombic:	-47.8207

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.343
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.02
LogP (Chemaxon):	1.67

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