N-(3-bromo-4-chlorophenyl)thian-4-amine

C11H13BrClNS — CID 75356399

IUPACN-(3-bromo-4-chlorophenyl)thian-4-amine
SMILESClc1ccc(NC2CCSCC2)cc1Br
InChIInChI=1S/C11H13BrClNS/c12-10-7-9(1-2-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyMNUWEMPAOSXVAL-UHFFFAOYSA-N
MW306.66 g/mol
LogP4.41
Rot. Bonds2

About N-(3-bromo-4-chlorophenyl)thian-4-amine

N-(3-bromo-4-chlorophenyl)thian-4-amine (PubChem CID 75356399) has the molecular formula C11H13BrClNS and a molecular weight of 306.66 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)thian-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)thian-4-amine
PubChem CID75356399
Molecular FormulaC11H13BrClNS
Molecular Weight306.66 g/mol
Exact Mass304.96
IUPAC NameN-(3-bromo-4-chlorophenyl)thian-4-amine
SMILESClc1ccc(NC2CCSCC2)cc1Br
InChIInChI=1S/C11H13BrClNS/c12-10-7-9(1-2-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyMNUWEMPAOSXVAL-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-bromo-4-chlorophenyl)thian-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)thian-4-amine?
The IUPAC name of N-(3-bromo-4-chlorophenyl)thian-4-amine (CID 75356399) is N-(3-bromo-4-chlorophenyl)thian-4-amine.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)thian-4-amine?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)thian-4-amine is Clc1ccc(NC2CCSCC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)thian-4-amine?
The InChIKey is MNUWEMPAOSXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNS/c12-10-7-9(1-2-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6H2.
What are the key properties of N-(3-bromo-4-chlorophenyl)thian-4-amine?
N-(3-bromo-4-chlorophenyl)thian-4-amine has a molecular weight of 306.66 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chlorophenyl)thian-4-amine is sourced from PubChem (CID 75356399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).