N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine

C25H51N3S2 — CID 167009174

IUPACN-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCC(C(CC)N(CC2CNCCS2)C(C)C)CCSC1)C(C)C
InChIInChI=1S/C25H51N3S2/c1-7-13-27(20(3)4)17-22-9-10-23(11-14-29-19-22)25(8-2)28(21(5)6)18-24-16-26-12-15-30-24/h20-26H,7-19H2,1-6H3
InChIKeyCIANWHUDRDNOGB-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.45
Rot. Bonds11

About N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine

N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine (PubChem CID 167009174) has the molecular formula C25H51N3S2 and a molecular weight of 457.84 g/mol. Its IUPAC name is N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
PubChem CID167009174
Molecular FormulaC25H51N3S2
Molecular Weight457.84 g/mol
Exact Mass457.35
IUPAC NameN-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCC(C(CC)N(CC2CNCCS2)C(C)C)CCSC1)C(C)C
InChIInChI=1S/C25H51N3S2/c1-7-13-27(20(3)4)17-22-9-10-23(11-14-29-19-22)25(8-2)28(21(5)6)18-24-16-26-12-15-30-24/h20-26H,7-19H2,1-6H3
InChIKeyCIANWHUDRDNOGB-UHFFFAOYSA-N
XLogP5.45
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine (CID 167009174) is N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine is CCCN(CC1CCC(C(CC)N(CC2CNCCS2)C(C)C)CCSC1)C(C)C.
What is the InChIKey of N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The InChIKey is CIANWHUDRDNOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N3S2/c1-7-13-27(20(3)4)17-22-9-10-23(11-14-29-19-22)25(8-2)28(21(5)6)18-24-16-26-12-15-30-24/h20-26H,7-19H2,1-6H3.
What are the key properties of N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine has a molecular weight of 457.84 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 167009174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).