N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline

C19H23NS — CID 177246483

IUPACN-(4-cyclohexylphenyl)sulfanyl-3-methylaniline
SMILESCc1cccc(NSc2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C19H23NS/c1-15-6-5-9-18(14-15)20-21-19-12-10-17(11-13-19)16-7-3-2-4-8-16/h5-6,9-14,16,20H,2-4,7-8H2,1H3
InChIKeyNHVYGDVWFXZXJJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP6.16
Rot. Bonds4

About N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline

N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline (PubChem CID 177246483) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)sulfanyl-3-methylaniline
PubChem CID177246483
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC NameN-(4-cyclohexylphenyl)sulfanyl-3-methylaniline
SMILESCc1cccc(NSc2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C19H23NS/c1-15-6-5-9-18(14-15)20-21-19-12-10-17(11-13-19)16-7-3-2-4-8-16/h5-6,9-14,16,20H,2-4,7-8H2,1H3
InChIKeyNHVYGDVWFXZXJJ-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexylphenyl)sulfanyl-5-methyl-1,2-oxazol-3-amine
CID 142872045
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine
CID 165409647
3-cyclohexyl-N-methylaniline
CID 116962420
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
N-(cyclooctylmethyl)-3-methylaniline
CID 114207672
N-(1-cyclohexylethyl)-3-methylaniline
CID 43755613
N-(4-cyclohexylphenyl)-2,4,6-trimethylaniline
CID 142357623
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
N-(4-cyclohexylphenyl)-3-fluoroaniline
CID 166048926
N-(2-cyclohexylethyl)-3-methylaniline
CID 20699944
CID 159076923
CID 159076923

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline?
The IUPAC name of N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline (CID 177246483) is N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline.
What is the SMILES notation for N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline?
The canonical SMILES for N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline is Cc1cccc(NSc2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline?
The InChIKey is NHVYGDVWFXZXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-15-6-5-9-18(14-15)20-21-19-12-10-17(11-13-19)16-7-3-2-4-8-16/h5-6,9-14,16,20H,2-4,7-8H2,1H3.
What are the key properties of N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline?
N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline has a molecular weight of 297.47 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)sulfanyl-3-methylaniline is sourced from PubChem (CID 177246483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).