4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione

C16H29N3O3S — CID 155371365

IUPAC4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione
SMILESCSC1CC(=O)NC(C(C)C)CC(=O)NC(C(C)C)CC(=O)N1
InChIInChI=1S/C16H29N3O3S/c1-9(2)11-6-13(20)17-12(10(3)4)7-14(21)19-16(23-5)8-15(22)18-11/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyPDDMHFLEOWTLHH-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.26
Rot. Bonds3

About 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione

4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione (PubChem CID 155371365) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione.

Molecular Properties

Compound Name4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione
PubChem CID155371365
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione
SMILESCSC1CC(=O)NC(C(C)C)CC(=O)NC(C(C)C)CC(=O)N1
InChIInChI=1S/C16H29N3O3S/c1-9(2)11-6-13(20)17-12(10(3)4)7-14(21)19-16(23-5)8-15(22)18-11/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyPDDMHFLEOWTLHH-UHFFFAOYSA-N
XLogP1.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione?
The IUPAC name of 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione (CID 155371365) is 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione.
What is the SMILES notation for 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione?
The canonical SMILES for 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione is CSC1CC(=O)NC(C(C)C)CC(=O)NC(C(C)C)CC(=O)N1.
What is the InChIKey of 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione?
The InChIKey is PDDMHFLEOWTLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-9(2)11-6-13(20)17-12(10(3)4)7-14(21)19-16(23-5)8-15(22)18-11/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,18,22)(H,19,21).
What are the key properties of 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione?
4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione has a molecular weight of 343.49 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-8,12-di(propan-2-yl)-1,5,9-triazacyclododecane-2,6,10-trione is sourced from PubChem (CID 155371365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).