2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine

C14H30N2S — CID 79958726

IUPAC2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1CSCC(C)(C)C1
InChIInChI=1S/C14H30N2S/c1-6-16(7-2)9-12(3)15-13-8-14(4,5)11-17-10-13/h12-13,15H,6-11H2,1-5H3
InChIKeyKFHWLXGQUFJCEB-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds6

About 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine

2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 79958726) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID79958726
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1CSCC(C)(C)C1
InChIInChI=1S/C14H30N2S/c1-6-16(7-2)9-12(3)15-13-8-14(4,5)11-17-10-13/h12-13,15H,6-11H2,1-5H3
InChIKeyKFHWLXGQUFJCEB-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine (CID 79958726) is 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NC1CSCC(C)(C)C1.
What is the InChIKey of 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is KFHWLXGQUFJCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-6-16(7-2)9-12(3)15-13-8-14(4,5)11-17-10-13/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine?
2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5,5-dimethylthian-3-yl)-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 79958726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).