N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine

C12H26N2S — CID 102672813

IUPACN',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNC1CCSC1C
InChIInChI=1S/C12H26N2S/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3
InChIKeyJTAYUXWJEFZSFO-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.20
Rot. Bonds7

About N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine

N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine (PubChem CID 102672813) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
PubChem CID102672813
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC NameN',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNC1CCSC1C
InChIInChI=1S/C12H26N2S/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3
InChIKeyJTAYUXWJEFZSFO-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',N'-dimethyl-N-(2-methylthiolan-3-yl)butane-1,4-diamine
CID 102671776
tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
CID 102672059
N',N'-diethyl-N-[(2S,3S)-2-methyloxolan-3-yl]propane-1,3-diamine
CID 97358031
N-cyclopropyl-N',N'-diethylpropane-1,3-diamine
CID 60866749
N'-methyl-N-(2-methylthiolan-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102671868
2-methyl-N-octylthian-3-amine
CID 115567011
1-N,1-N-diethyl-4-N-(2-methylthian-3-yl)pentane-1,4-diamine
CID 79956626
N',N'-diethyl-N-(5-methylthiolan-3-yl)propane-1,3-diamine
CID 79941874
2-methyl-N-(2-methylsulfinylethyl)thiolan-3-amine
CID 102672329
N'-(2-methylthian-3-yl)butane-1,4-diamine
CID 79957665
2-[3-(diethylamino)propylamino]cyclohexane-1-carbonitrile
CID 62741850
2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 102672561

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine (CID 102672813) is N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine is CCN(CC)CCCNC1CCSC1C.
What is the InChIKey of N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine?
The InChIKey is JTAYUXWJEFZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-4-14(5-2)9-6-8-13-12-7-10-15-11(12)3/h11-13H,4-10H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine?
N',N'-diethyl-N-(2-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-(2-methylthiolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 102672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).