N-butan-2-yl-N-phenylsulfanylcyclohexanamine

C16H25NS — CID 130248346

IUPACN-butan-2-yl-N-phenylsulfanylcyclohexanamine
SMILESCCC(C)N(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25NS/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h5,8-9,12-15H,3-4,6-7,10-11H2,1-2H3
InChIKeyCXENIVTYNLECSH-UHFFFAOYSA-N
MW263.45 g/mol
LogP5.13
Rot. Bonds5

About N-butan-2-yl-N-phenylsulfanylcyclohexanamine

N-butan-2-yl-N-phenylsulfanylcyclohexanamine (PubChem CID 130248346) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-butan-2-yl-N-phenylsulfanylcyclohexanamine.

Molecular Properties

Compound NameN-butan-2-yl-N-phenylsulfanylcyclohexanamine
PubChem CID130248346
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-butan-2-yl-N-phenylsulfanylcyclohexanamine
SMILESCCC(C)N(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25NS/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h5,8-9,12-15H,3-4,6-7,10-11H2,1-2H3
InChIKeyCXENIVTYNLECSH-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-phenylsulfanylcyclohexanamine?
The IUPAC name of N-butan-2-yl-N-phenylsulfanylcyclohexanamine (CID 130248346) is N-butan-2-yl-N-phenylsulfanylcyclohexanamine.
What is the SMILES notation for N-butan-2-yl-N-phenylsulfanylcyclohexanamine?
The canonical SMILES for N-butan-2-yl-N-phenylsulfanylcyclohexanamine is CCC(C)N(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of N-butan-2-yl-N-phenylsulfanylcyclohexanamine?
The InChIKey is CXENIVTYNLECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-3-14(2)17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h5,8-9,12-15H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of N-butan-2-yl-N-phenylsulfanylcyclohexanamine?
N-butan-2-yl-N-phenylsulfanylcyclohexanamine has a molecular weight of 263.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-phenylsulfanylcyclohexanamine is sourced from PubChem (CID 130248346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).