ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C16H18N4OS — CID 144555897

IUPACethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCC.Cc1ccnc2sc3c(NCc4ccco4)n[nH]c3c12
InChIInChI=1S/C14H12N4OS.C2H6/c1-8-4-5-15-14-10(8)11-12(20-14)13(18-17-11)16-7-9-3-2-6-19-9;1-2/h2-6H,7H2,1H3,(H2,16,17,18);1-2H3
InChIKeyHUQQNCLBVNHNTN-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.71
Rot. Bonds3

About ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 144555897) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Nameethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID144555897
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Nameethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCC.Cc1ccnc2sc3c(NCc4ccco4)n[nH]c3c12
InChIInChI=1S/C14H12N4OS.C2H6/c1-8-4-5-15-14-10(8)11-12(20-14)13(18-17-11)16-7-9-3-2-6-19-9;1-2/h2-6H,7H2,1H3,(H2,16,17,18);1-2H3
InChIKeyHUQQNCLBVNHNTN-UHFFFAOYSA-N
XLogP4.71
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 162654166
2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
CID 89452680
N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 28514232
N-(furan-2-ylmethyl)-4,7-dimethyl-1,3-benzothiazol-2-amine
CID 71300260
3-(furan-2-ylmethylamino)pyrazine-2-carbonitrile
CID 62671433
11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452242
N-ethyl-4-(furan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42451304
N-(furan-2-ylmethyl)-2-[(furan-2-ylmethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 2371805
3-fluoro-N-(furan-2-ylmethyl)pyridin-2-amine
CID 62733784
6-ethyl-N-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 2837436
N-(furan-2-ylmethyl)-8-methoxy-2-methylpyrido[3,2-d]pyrimidin-4-amine
CID 174269563
4-N-(furan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
CID 80766445

Frequently Asked Questions

What is the IUPAC name of ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 144555897) is ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is CC.Cc1ccnc2sc3c(NCc4ccco4)n[nH]c3c12.
What is the InChIKey of ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is HUQQNCLBVNHNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS.C2H6/c1-8-4-5-15-14-10(8)11-12(20-14)13(18-17-11)16-7-9-3-2-6-19-9;1-2/h2-6H,7H2,1H3,(H2,16,17,18);1-2H3.
What are the key properties of ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 314.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(furan-2-ylmethyl)-12-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 144555897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).