N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine

C16H19NS — CID 19069438

IUPACN-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyFDQMFIUDESTCNZ-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.34
Rot. Bonds6

About N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine

N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 19069438) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
PubChem CID19069438
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyFDQMFIUDESTCNZ-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-benzylpropan-1-amine;ethane;propane
CID 145164103
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 55239074
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
N-benzylpropan-1-amine;nitromethane
CID 90801656
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine (CID 19069438) is N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is FDQMFIUDESTCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3.
What are the key properties of N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine?
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 19069438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).