N-[1-(4-bromophenyl)propyl]thian-3-amine

C14H20BrNS — CID 62872897

IUPACN-[1-(4-bromophenyl)propyl]thian-3-amine
SMILESCCC(NC1CCCSC1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-2-14(11-5-7-12(15)8-6-11)16-13-4-3-9-17-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyFPFHEBQURFBYGV-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.39
Rot. Bonds4

About N-[1-(4-bromophenyl)propyl]thian-3-amine

N-[1-(4-bromophenyl)propyl]thian-3-amine (PubChem CID 62872897) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]thian-3-amine
PubChem CID62872897
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[1-(4-bromophenyl)propyl]thian-3-amine
SMILESCCC(NC1CCCSC1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-2-14(11-5-7-12(15)8-6-11)16-13-4-3-9-17-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyFPFHEBQURFBYGV-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(4-bromophenyl)propyl]thian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-bromophenyl)propyl]cyclopropanamine
CID 30081048
N-[1-(3-chlorophenyl)propyl]thian-3-amine
CID 62873445
N-[1-(4-bromophenyl)propyl]-4-ethylcyclohexan-1-amine
CID 43223922
N-[1-(4-bromophenyl)propyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122786
N-[1-(4-bromophenyl)propyl]-3,3-dimethylcyclopentan-1-amine
CID 80705179
N-[1-(4-bromophenyl)propyl]-3-methoxycyclopentan-1-amine
CID 103080693
2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 86787594
N-[1-(4-chlorophenyl)propyl]cyclopentanamine
CID 43102155
N-[1-(4-chlorophenyl)propyl]cycloheptanamine
CID 43109081
N-[1-(4-iodophenyl)ethyl]thian-3-amine
CID 115726645
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
N-[1-(4-chlorophenyl)butyl]thiolan-3-amine
CID 103902650

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]thian-3-amine?
The IUPAC name of N-[1-(4-bromophenyl)propyl]thian-3-amine (CID 62872897) is N-[1-(4-bromophenyl)propyl]thian-3-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]thian-3-amine?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]thian-3-amine is CCC(NC1CCCSC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]thian-3-amine?
The InChIKey is FPFHEBQURFBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-14(11-5-7-12(15)8-6-11)16-13-4-3-9-17-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)propyl]thian-3-amine?
N-[1-(4-bromophenyl)propyl]thian-3-amine has a molecular weight of 314.29 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propyl]thian-3-amine is sourced from PubChem (CID 62872897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).