N-(4-phenylbutyl)thian-4-amine

C15H23NS — CID 115575565

IUPACN-(4-phenylbutyl)thian-4-amine
SMILESc1ccc(CCCCNC2CCSCC2)cc1
InChIInChI=1S/C15H23NS/c1-2-6-14(7-3-1)8-4-5-11-16-15-9-12-17-13-10-15/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyZEBIRPYLVIYOTQ-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.49
Rot. Bonds6

About N-(4-phenylbutyl)thian-4-amine

N-(4-phenylbutyl)thian-4-amine (PubChem CID 115575565) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(4-phenylbutyl)thian-4-amine.

Molecular Properties

Compound NameN-(4-phenylbutyl)thian-4-amine
PubChem CID115575565
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(4-phenylbutyl)thian-4-amine
SMILESc1ccc(CCCCNC2CCSCC2)cc1
InChIInChI=1S/C15H23NS/c1-2-6-14(7-3-1)8-4-5-11-16-15-9-12-17-13-10-15/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyZEBIRPYLVIYOTQ-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.49
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-phenylbutyl)oxan-4-amine
CID 115651772
N-(4-phenylbutyl)piperidin-4-amine
CID 44592823
N-(3-phenylpropyl)cyclododecanamine
CID 83958228
4-(5-phenylpentylamino)cyclohexane-1-carboxylic acid
CID 122030961
4-(4-phenylbutylamino)cyclohexane-1-carboxamide
CID 114333233
4-(3-phenylpropylamino)cyclohexan-1-one
CID 15290860
1-(4-phenylbutyl)-N-(3-phenylpropyl)piperidin-4-amine
CID 24786198
N-[4-(4-iodophenyl)butyl]cyclopropanamine
CID 65489763
4-(3-phenylpropylamino)cyclohexane-1-carboxamide
CID 43748734
N-(4-phenylmethoxybutyl)cyclopropanamine
CID 62445391
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
N-(4-phenylbutyl)-1-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 21260549

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)thian-4-amine?
The IUPAC name of N-(4-phenylbutyl)thian-4-amine (CID 115575565) is N-(4-phenylbutyl)thian-4-amine.
What is the SMILES notation for N-(4-phenylbutyl)thian-4-amine?
The canonical SMILES for N-(4-phenylbutyl)thian-4-amine is c1ccc(CCCCNC2CCSCC2)cc1.
What is the InChIKey of N-(4-phenylbutyl)thian-4-amine?
The InChIKey is ZEBIRPYLVIYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-2-6-14(7-3-1)8-4-5-11-16-15-9-12-17-13-10-15/h1-3,6-7,15-16H,4-5,8-13H2.
What are the key properties of N-(4-phenylbutyl)thian-4-amine?
N-(4-phenylbutyl)thian-4-amine has a molecular weight of 249.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)thian-4-amine is sourced from PubChem (CID 115575565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).