1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine

C15H27NO2S — CID 43683847

IUPAC1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C15H27NO2S/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-19(17,18)9-6-12/h11-13,16H,4-10H2,1-3H3
InChIKeyMLPZKJFFQAFFBX-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.37
Rot. Bonds2

About 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine

1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine (PubChem CID 43683847) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
PubChem CID43683847
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C15H27NO2S/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-19(17,18)9-6-12/h11-13,16H,4-10H2,1-3H3
InChIKeyMLPZKJFFQAFFBX-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine (CID 43683847) is 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine is CC1(C)C2CCC1(C)C(NC1CCS(=O)(=O)CC1)C2.
What is the InChIKey of 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The InChIKey is MLPZKJFFQAFFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-19(17,18)9-6-12/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine has a molecular weight of 285.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine is sourced from PubChem (CID 43683847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).