N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline

C23H38N2OS — CID 59231056

IUPACN-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline
SMILESCC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1
InChIInChI=1S/C23H38N2OS/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3
InChIKeyATZGIQUUCXXBLM-UHFFFAOYSA-N
MW390.64 g/mol
LogP6.41
Rot. Bonds7

About N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline

N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline (PubChem CID 59231056) has the molecular formula C23H38N2OS and a molecular weight of 390.64 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline
PubChem CID59231056
Molecular FormulaC23H38N2OS
Molecular Weight390.64 g/mol
Exact Mass390.27
IUPAC NameN-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline
SMILESCC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1
InChIInChI=1S/C23H38N2OS/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3
InChIKeyATZGIQUUCXXBLM-UHFFFAOYSA-N
XLogP6.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline?
The IUPAC name of N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline (CID 59231056) is N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline.
What is the SMILES notation for N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline?
The canonical SMILES for N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline is CC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1.
What is the InChIKey of N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline?
The InChIKey is ATZGIQUUCXXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2OS/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3.
What are the key properties of N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline?
N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline has a molecular weight of 390.64 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline is sourced from PubChem (CID 59231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).