N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine

C12H26N2S — CID 79941874

IUPACN',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNC1CSC(C)C1
InChIInChI=1S/C12H26N2S/c1-4-14(5-2)8-6-7-13-12-9-11(3)15-10-12/h11-13H,4-10H2,1-3H3
InChIKeyVCPYSZORGYMAER-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.20
Rot. Bonds7

About N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine

N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine (PubChem CID 79941874) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine
PubChem CID79941874
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC NameN',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNC1CSC(C)C1
InChIInChI=1S/C12H26N2S/c1-4-14(5-2)8-6-7-13-12-9-11(3)15-10-12/h11-13H,4-10H2,1-3H3
InChIKeyVCPYSZORGYMAER-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N',N'-diethylpropane-1,3-diamine
CID 60866749
5-methyl-N-(3-methylsulfanylpropyl)thiolan-3-amine
CID 79950806
N-(4-methoxybutyl)-5-methylthiolan-3-amine
CID 79949134
N-cyclopropyl-N',N'-diethylpentane-1,5-diamine
CID 62438484
N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
CID 102672813
N-cyclopropyl-N'-ethyl-N'-propylpropane-1,3-diamine
CID 60867670
5-methyl-N-pent-3-ynylthiolan-3-amine
CID 116642802
N-[(2R,6S)-2,6-di(propan-2-yl)oxan-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 125433376
5-methyl-N-(2-methylpropyl)thiolan-3-amine
CID 57201026
2-[3-(cyclopropylamino)propyl-ethylamino]ethanol
CID 61387148
N-ethyl-2-[(5-methylthiolan-3-yl)amino]ethanesulfonamide
CID 106334177
N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine
CID 97358031

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine (CID 79941874) is N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine is CCN(CC)CCCNC1CSC(C)C1.
What is the InChIKey of N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine?
The InChIKey is VCPYSZORGYMAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-4-14(5-2)8-6-7-13-12-9-11(3)15-10-12/h11-13H,4-10H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine?
N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine has a molecular weight of 230.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 79941874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).