10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C16H23N3OS — CID 116775387

IUPAC10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCOC(CC)(CC)c1nc(N)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H23N3OS/c1-4-16(5-2,20-6-3)15-18-13(17)12-10-8-7-9-11(10)21-14(12)19-15/h4-9H2,1-3H3,(H2,17,18,19)
InChIKeyNVBQEXBOEFGGAK-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.81
Rot. Bonds5

About 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 116775387) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID116775387
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCOC(CC)(CC)c1nc(N)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H23N3OS/c1-4-16(5-2,20-6-3)15-18-13(17)12-10-8-7-9-11(10)21-14(12)19-15/h4-9H2,1-3H3,(H2,17,18,19)
InChIKeyNVBQEXBOEFGGAK-UHFFFAOYSA-N
XLogP3.81
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
[2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 116730217
2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 116728385
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330
10-(1-methoxy-2-methylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116728388
10-(5,6-dimethyl-1,4-dithian-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 103346566
10-thiophen-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61025250
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61025316
4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 116740151
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

Frequently Asked Questions

What is the IUPAC name of 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 116775387) is 10-(3-ethoxypentan-3-yl)-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 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCOC(CC)(CC)c1nc(N)c2c3c(sc2n1)CCC3.
What is the InChIKey of 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is NVBQEXBOEFGGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-16(5-2,20-6-3)15-18-13(17)12-10-8-7-9-11(10)21-14(12)19-15/h4-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-(3-ethoxypentan-3-yl)-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 305.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethoxypentan-3-yl)-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 116775387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).