9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine

C20H30N2S — CID 4306088

IUPAC9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine
SMILESCC12CCC3C(CCC4CCCCC43C)C1Cc1sc(N)nc12
InChIInChI=1S/C20H30N2S/c1-19-9-4-3-5-12(19)6-7-13-14(19)8-10-20(2)15(13)11-16-17(20)22-18(21)23-16/h12-15H,3-11H2,1-2H3,(H2,21,22)
InChIKeyLDZFZRSSOBEODZ-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.17
Rot. Bonds

About 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine

9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine (PubChem CID 4306088) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine.

Molecular Properties

Compound Name9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine
PubChem CID4306088
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine
SMILESCC12CCC3C(CCC4CCCCC43C)C1Cc1sc(N)nc12
InChIInChI=1S/C20H30N2S/c1-19-9-4-3-5-12(19)6-7-13-14(19)8-10-20(2)15(13)11-16-17(20)22-18(21)23-16/h12-15H,3-11H2,1-2H3,(H2,21,22)
InChIKeyLDZFZRSSOBEODZ-UHFFFAOYSA-N
XLogP5.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine?
The IUPAC name of 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine (CID 4306088) is 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine.
What is the SMILES notation for 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine?
The canonical SMILES for 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine is CC12CCC3C(CCC4CCCCC43C)C1Cc1sc(N)nc12.
What is the InChIKey of 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine?
The InChIKey is LDZFZRSSOBEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S/c1-19-9-4-3-5-12(19)6-7-13-14(19)8-10-20(2)15(13)11-16-17(20)22-18(21)23-16/h12-15H,3-11H2,1-2H3,(H2,21,22).
What are the key properties of 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine?
9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine has a molecular weight of 330.54 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-5-thia-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6-dien-6-amine is sourced from PubChem (CID 4306088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).