N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine

C13H27N2PS — CID 23412980

IUPACN-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine
SMILESCP(=S)(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H27N2PS/c1-16(17,14-12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,14,15,17)
InChIKeyXXYIKUYIEZEMKY-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.77
Rot. Bonds4

About N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine

N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine (PubChem CID 23412980) has the molecular formula C13H27N2PS and a molecular weight of 274.41 g/mol. Its IUPAC name is N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine
PubChem CID23412980
Molecular FormulaC13H27N2PS
Molecular Weight274.41 g/mol
Exact Mass274.16
IUPAC NameN-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine
SMILESCP(=S)(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H27N2PS/c1-16(17,14-12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,14,15,17)
InChIKeyXXYIKUYIEZEMKY-UHFFFAOYSA-N
XLogP3.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine?
The IUPAC name of N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine (CID 23412980) is N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine.
What is the SMILES notation for N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine?
The canonical SMILES for N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine is CP(=S)(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine?
The InChIKey is XXYIKUYIEZEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2PS/c1-16(17,14-12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,14,15,17).
What are the key properties of N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine?
N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine has a molecular weight of 274.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine is sourced from PubChem (CID 23412980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).