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Chemical ID: 3640298

Chemical ID:

3640298

Name [?]:

7,8-dimethyl-N-(2-methylcyclohexyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine

SMILES [?]:

Cc1c(sc2c1c(ncn2)NC3CCCCC3C)C

InChi [?]:

InChI=1/C15H21N3S/c1-9-6-4-5-7-12(9)18-14-13-10(2)11(3)19-15(13)17-8-16-14/h8-9,12H,4-7H2,1-3H3,(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:18,1,19,15,14,16,13,9,17,2,3,12,6,7,5,8,10,11,4/rA:19cCCCSCCCNCNNCCCCCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;s13;s14;s15;s12s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁N₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	9.95606
Area:	445.188
Solvation:	-1.17364
Coulombic:	-24.0211

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	275.413
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.09
LogP (Chemaxon):	4.11

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