N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine

C12H25N3S — CID 62832766

IUPACN-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine
SMILESCN(CCN1CCCNCC1)C1CCSC1
InChIInChI=1S/C12H25N3S/c1-14(12-3-10-16-11-12)8-9-15-6-2-4-13-5-7-15/h12-13H,2-11H2,1H3
InChIKeyXMVUXGLJTHDNGX-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.72
Rot. Bonds4

About N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine

N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine (PubChem CID 62832766) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine
PubChem CID62832766
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC NameN-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine
SMILESCN(CCN1CCCNCC1)C1CCSC1
InChIInChI=1S/C12H25N3S/c1-14(12-3-10-16-11-12)8-9-15-6-2-4-13-5-7-15/h12-13H,2-11H2,1H3
InChIKeyXMVUXGLJTHDNGX-UHFFFAOYSA-N
XLogP0.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-methyl-N-(2-piperazin-1-ylethyl)azepan-4-amine
CID 65077785
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
N-[2-(1,4-diazepan-1-yl)ethyl]-N-propylcyclopropanamine
CID 62832391
4-tert-butyl-N-methyl-N-(2-piperazin-1-ylethyl)cycloheptan-1-amine
CID 65094562
N-methyl-N-(3-piperazin-1-ylpropyl)cycloheptanamine
CID 117029722
N-methyl-N-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64757824
N-methyl-N-(thiolan-3-yl)-1,4-diazepane-1-sulfonamide
CID 43296839
N-methyl-N-(4-piperazin-1-ylbutyl)cyclohexanamine
CID 115240363
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide
CID 43297009
2-(1,4-diazepan-1-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 63274337
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
N-(3-chloropropyl)-N-methylthiolan-3-amine
CID 61289342

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine (CID 62832766) is N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine is CN(CCN1CCCNCC1)C1CCSC1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine?
The InChIKey is XMVUXGLJTHDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-14(12-3-10-16-11-12)8-9-15-6-2-4-13-5-7-15/h12-13H,2-11H2,1H3.
What are the key properties of N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine?
N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine has a molecular weight of 243.42 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)ethyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 62832766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).