N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C16H21N3OS — CID 116728461

IUPACN-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCNc1nc(C2(OC)CCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N3OS/c1-3-17-13-12-10-6-4-7-11(10)21-14(12)19-15(18-13)16(20-2)8-5-9-16/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyHQNNSNGNKLPSJT-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.64
Rot. Bonds4

About N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 116728461) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID116728461
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCNc1nc(C2(OC)CCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N3OS/c1-3-17-13-12-10-6-4-7-11(10)21-14(12)19-15(18-13)16(20-2)8-5-9-16/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyHQNNSNGNKLPSJT-UHFFFAOYSA-N
XLogP3.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-10-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189030
10-butan-2-yl-N-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 55230177
10-butyl-N-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 79412708
N-ethyl-10-(3-methylbutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63486253
2-(1-ethoxyethyl)-N-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 64534823
N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N-ethyl-10-(oxolan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 65328320
N-ethyl-10-(2-methylfuran-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 104790597
10-tert-butyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63486943
N-ethyl-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9280895
N-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55044675
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613

Frequently Asked Questions

What is the IUPAC name of N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 116728461) is N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCNc1nc(C2(OC)CCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is HQNNSNGNKLPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-17-13-12-10-6-4-7-11(10)21-14(12)19-15(18-13)16(20-2)8-5-9-16/h3-9H2,1-2H3,(H,17,18,19).
What are the key properties of N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 303.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-10-(1-methoxycyclobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 116728461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).