4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine

C14H28N2S — CID 114283045

IUPAC4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine
SMILESCCN(CC1CCCSC1)C1CCC(N)CC1
InChIInChI=1S/C14H28N2S/c1-2-16(10-12-4-3-9-17-11-12)14-7-5-13(15)6-8-14/h12-14H,2-11,15H2,1H3
InChIKeyXARRTQIBJLEJBA-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.72
Rot. Bonds4

About 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine

4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine (PubChem CID 114283045) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine
PubChem CID114283045
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine
SMILESCCN(CC1CCCSC1)C1CCC(N)CC1
InChIInChI=1S/C14H28N2S/c1-2-16(10-12-4-3-9-17-11-12)14-7-5-13(15)6-8-14/h12-14H,2-11,15H2,1H3
InChIKeyXARRTQIBJLEJBA-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine (CID 114283045) is 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine is CCN(CC1CCCSC1)C1CCC(N)CC1.
What is the InChIKey of 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine?
The InChIKey is XARRTQIBJLEJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-2-16(10-12-4-3-9-17-11-12)14-7-5-13(15)6-8-14/h12-14H,2-11,15H2,1H3.
What are the key properties of 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine?
4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine has a molecular weight of 256.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(thian-3-ylmethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 114283045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).