15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine

C20H28N2S — CID 5297170

IUPAC15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
SMILESCC(C)(C)C1CCc2nc3sc4c(c3c(N)c2C1)CCCCC4
InChIInChI=1S/C20H28N2S/c1-20(2,3)12-9-10-15-14(11-12)18(21)17-13-7-5-4-6-8-16(13)23-19(17)22-15/h12H,4-11H2,1-3H3,(H2,21,22)
InChIKeyUIGZOJDTJKYSFZ-UHFFFAOYSA-N
MW328.53 g/mol
LogP5.30
Rot. Bonds

About 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine

15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine (PubChem CID 5297170) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine.

Molecular Properties

Compound Name15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
PubChem CID5297170
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
SMILESCC(C)(C)C1CCc2nc3sc4c(c3c(N)c2C1)CCCCC4
InChIInChI=1S/C20H28N2S/c1-20(2,3)12-9-10-15-14(11-12)18(21)17-13-7-5-4-6-8-16(13)23-19(17)22-15/h12H,4-11H2,1-3H3,(H2,21,22)
InChIKeyUIGZOJDTJKYSFZ-UHFFFAOYSA-N
XLogP5.30
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine with MolForge

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Related Compounds

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(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
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CID 47003540
4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazine-2-thione
CID 1180504
6-tert-butyl-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole;ethane
CID 163248763
(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
CID 95004178
2-tert-butyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine?
The IUPAC name of 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine (CID 5297170) is 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine.
What is the SMILES notation for 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine?
The canonical SMILES for 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine is CC(C)(C)C1CCc2nc3sc4c(c3c(N)c2C1)CCCCC4.
What is the InChIKey of 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine?
The InChIKey is UIGZOJDTJKYSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-20(2,3)12-9-10-15-14(11-12)18(21)17-13-7-5-4-6-8-16(13)23-19(17)22-15/h12H,4-11H2,1-3H3,(H2,21,22).
What are the key properties of 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine?
15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine has a molecular weight of 328.53 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine is sourced from PubChem (CID 5297170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).