N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

C12H12N4S — CID 13182974

IUPACN-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCC(C)=NNc1nc2sccc2n2cccc12
InChIInChI=1S/C12H12N4S/c1-8(2)14-15-11-9-4-3-6-16(9)10-5-7-17-12(10)13-11/h3-7H,1-2H3,(H,13,15)
InChIKeyOEIBATWWFRRQNB-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.36
Rot. Bonds2

About N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (PubChem CID 13182974) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
PubChem CID13182974
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC NameN-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCC(C)=NNc1nc2sccc2n2cccc12
InChIInChI=1S/C12H12N4S/c1-8(2)14-15-11-9-4-3-6-16(9)10-5-7-17-12(10)13-11/h3-7H,1-2H3,(H,13,15)
InChIKeyOEIBATWWFRRQNB-UHFFFAOYSA-N
XLogP3.36
TPSA41.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine with MolForge

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Related Compounds

8-methylsulfanyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 13182988
N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 15418483
3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one
CID 13182984
N-[(E)-quinolin-2-ylmethylideneamino]pyrrolo[1,2-a]quinoxalin-4-amine
CID 53495200
3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene
CID 12735607
8-methoxy-N-[3-[4-[3-[(8-methoxypyrrolo[1,2-a]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
CID 11478868
3-methyl-N-propan-2-ylimidazo[1,5-a]pyridin-1-amine
CID 153487569
N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
CID 11478144
4-oxo-N-(1,3-thiazol-2-yl)-5H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 87477582
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133277326
5-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
CID 114148662
8-methyl-2-(3-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 63619167

Frequently Asked Questions

What is the IUPAC name of N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The IUPAC name of N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (CID 13182974) is N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The canonical SMILES for N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is CC(C)=NNc1nc2sccc2n2cccc12.
What is the InChIKey of N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The InChIKey is OEIBATWWFRRQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8(2)14-15-11-9-4-3-6-16(9)10-5-7-17-12(10)13-11/h3-7H,1-2H3,(H,13,15).
What are the key properties of N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine has a molecular weight of 244.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylideneamino)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is sourced from PubChem (CID 13182974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).