2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine

C21H28N2S — CID 134879151

IUPAC2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)Nc1ccc(Nc2ccccc2)cc1SC1CCCCC1
InChIInChI=1S/C21H28N2S/c1-16(2)22-20-14-13-18(23-17-9-5-3-6-10-17)15-21(20)24-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,22-23H,4,7-8,11-12H2,1-2H3
InChIKeyOHGNZCDTGIMILI-UHFFFAOYSA-N
MW340.54 g/mol
LogP6.68
Rot. Bonds6

About 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine

2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 134879151) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine
PubChem CID134879151
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)Nc1ccc(Nc2ccccc2)cc1SC1CCCCC1
InChIInChI=1S/C21H28N2S/c1-16(2)22-20-14-13-18(23-17-9-5-3-6-10-17)15-21(20)24-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,22-23H,4,7-8,11-12H2,1-2H3
InChIKeyOHGNZCDTGIMILI-UHFFFAOYSA-N
XLogP6.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfinyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 58604149
1-N,4-N-diphenyl-2-phenylsulfanylbenzene-1,4-diamine
CID 12035327
2-cyclopentylsulfanyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757438
4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 145341199
2-[4-[4-(2,5-dianilinophenyl)sulfanylphenyl]sulfanylphenyl]sulfanyl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 11251278
2-[(2-cyclopentylsulfanylphenyl)sulfamoyl]propanoic acid
CID 61454901
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
N-propan-2-yl-7-[(1R,2R)-2-[[2-(propan-2-ylamino)cyclohepta-2,4,6-trien-1-ylidene]amino]cyclohexyl]iminocyclohepta-1,3,5-trien-1-amine
CID 101236708
N-phenyl-3,4-di(propan-2-yl)aniline
CID 139833806
(2-chlorophenyl)sulfanylcyclooctane
CID 122214849
N-(1-cyclopropyl-2-methylpropyl)aniline
CID 115729363
N-butan-2-yl-4-cyclopentylsulfanylaniline
CID 43726330

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine (CID 134879151) is 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine is CC(C)Nc1ccc(Nc2ccccc2)cc1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is OHGNZCDTGIMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-16(2)22-20-14-13-18(23-17-9-5-3-6-10-17)15-21(20)24-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,22-23H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine?
2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 340.54 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-N-phenyl-1-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 134879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).