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

C24H49N3S2 — CID 167008686

IUPACN-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCC(C(C)CN(CC)CC2CNCCS2)CCSC1)C(C)C
InChIInChI=1S/C24H49N3S2/c1-6-12-27(20(3)4)17-22-8-9-23(10-13-28-19-22)21(5)16-26(7-2)18-24-15-25-11-14-29-24/h20-25H,6-19H2,1-5H3
InChIKeyVAOJAFGWYHKSKO-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.92
Rot. Bonds11

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

N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine (PubChem CID 167008686) has the molecular formula C24H49N3S2 and a molecular weight of 443.81 g/mol. Its IUPAC name is N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
PubChem CID167008686
Molecular FormulaC24H49N3S2
Molecular Weight443.81 g/mol
Exact Mass443.34
IUPAC NameN-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine
SMILESCCCN(CC1CCC(C(C)CN(CC)CC2CNCCS2)CCSC1)C(C)C
InChIInChI=1S/C24H49N3S2/c1-6-12-27(20(3)4)17-22-8-9-23(10-13-28-19-22)21(5)16-26(7-2)18-24-15-25-11-14-29-24/h20-25H,6-19H2,1-5H3
InChIKeyVAOJAFGWYHKSKO-UHFFFAOYSA-N
XLogP4.92
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine (CID 167008686) is N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine is CCCN(CC1CCC(C(C)CN(CC)CC2CNCCS2)CCSC1)C(C)C.
What is the InChIKey of N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
The InChIKey is VAOJAFGWYHKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3S2/c1-6-12-27(20(3)4)17-22-8-9-23(10-13-28-19-22)21(5)16-26(7-2)18-24-15-25-11-14-29-24/h20-25H,6-19H2,1-5H3.
What are the key properties of N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine?
N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine has a molecular weight of 443.81 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[7-[[propan-2-yl(propyl)amino]methyl]thiocan-4-yl]-N-(thiomorpholin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 167008686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).