N-[1-(4-iodophenyl)ethyl]thian-3-amine

C13H18INS — CID 115726645

IUPACN-[1-(4-iodophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(I)cc1
InChIInChI=1S/C13H18INS/c1-10(11-4-6-12(14)7-5-11)15-13-3-2-8-16-9-13/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyIYSUXKCVECFMHE-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.84
Rot. Bonds3

About N-[1-(4-iodophenyl)ethyl]thian-3-amine

N-[1-(4-iodophenyl)ethyl]thian-3-amine (PubChem CID 115726645) has the molecular formula C13H18INS and a molecular weight of 347.27 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]thian-3-amine
PubChem CID115726645
Molecular FormulaC13H18INS
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC NameN-[1-(4-iodophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(I)cc1
InChIInChI=1S/C13H18INS/c1-10(11-4-6-12(14)7-5-11)15-13-3-2-8-16-9-13/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyIYSUXKCVECFMHE-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
N,N-dimethyl-4-[1-(thian-3-ylamino)ethyl]benzenesulfonamide
CID 115677515
N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine
CID 86787591
N-[1-(4-iodophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43775452
3-ethyl-N-[1-(4-iodophenyl)ethyl]cyclohexan-1-amine
CID 64742976
N-[1-(3,5-dimethylphenyl)ethyl]thiolan-3-amine
CID 115718210
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(4-propoxyphenyl)ethyl]thiolan-3-amine
CID 103779629
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 114083263
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]thian-3-amine (CID 115726645) is N-[1-(4-iodophenyl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]thian-3-amine is CC(NC1CCCSC1)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]thian-3-amine?
The InChIKey is IYSUXKCVECFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INS/c1-10(11-4-6-12(14)7-5-11)15-13-3-2-8-16-9-13/h4-7,10,13,15H,2-3,8-9H2,1H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]thian-3-amine?
N-[1-(4-iodophenyl)ethyl]thian-3-amine has a molecular weight of 347.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]thian-3-amine is sourced from PubChem (CID 115726645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).