1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine

C14H24N2S — CID 77220691

IUPAC1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCCN(CC)CCC(N)CSc1ccccc1
InChIInChI=1S/C14H24N2S/c1-3-16(4-2)11-10-13(15)12-17-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12,15H2,1-2H3
InChIKeyHXWGMUQXMKCMLV-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.84
Rot. Bonds8

About 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine

1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 77220691) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
PubChem CID77220691
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCCN(CC)CCC(N)CSc1ccccc1
InChIInChI=1S/C14H24N2S/c1-3-16(4-2)11-10-13(15)12-17-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12,15H2,1-2H3
InChIKeyHXWGMUQXMKCMLV-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine (CID 77220691) is 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine is CCN(CC)CCC(N)CSc1ccccc1.
What is the InChIKey of 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is HXWGMUQXMKCMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-3-16(4-2)11-10-13(15)12-17-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12,15H2,1-2H3.
What are the key properties of 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine?
1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 77220691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).