N-(4-iodo-2-methylphenyl)thian-4-amine

C12H16INS — CID 43717183

IUPACN-(4-iodo-2-methylphenyl)thian-4-amine
SMILESCc1cc(I)ccc1NC1CCSCC1
InChIInChI=1S/C12H16INS/c1-9-8-10(13)2-3-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAVDLNUGZBNHAKD-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.91
Rot. Bonds2

About N-(4-iodo-2-methylphenyl)thian-4-amine

N-(4-iodo-2-methylphenyl)thian-4-amine (PubChem CID 43717183) has the molecular formula C12H16INS and a molecular weight of 333.24 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)thian-4-amine.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)thian-4-amine
PubChem CID43717183
Molecular FormulaC12H16INS
Molecular Weight333.24 g/mol
Exact Mass333.00
IUPAC NameN-(4-iodo-2-methylphenyl)thian-4-amine
SMILESCc1cc(I)ccc1NC1CCSCC1
InChIInChI=1S/C12H16INS/c1-9-8-10(13)2-3-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAVDLNUGZBNHAKD-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.91
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

4-iodo-2-methyl-N-(3-methylcyclobutyl)aniline
CID 103561331
N-(3,5-dimethylcyclohexyl)-4-iodo-2-methylaniline
CID 64752738
N-(3-cyclopropylcyclohexyl)-4-iodo-2-methylaniline
CID 64594666
1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine
CID 65074024
N-(4-iodo-2-methylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43785266
N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
N-(5-bromo-2-methylphenyl)thian-4-amine
CID 43729710
N-(2-bromo-4-methylphenyl)thian-4-amine
CID 43511235
N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine
CID 65074070
N-(2,3-dimethylphenyl)thian-4-amine
CID 43511316
4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine
CID 43676939
N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
CID 43717158

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)thian-4-amine?
The IUPAC name of N-(4-iodo-2-methylphenyl)thian-4-amine (CID 43717183) is N-(4-iodo-2-methylphenyl)thian-4-amine.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)thian-4-amine?
The canonical SMILES for N-(4-iodo-2-methylphenyl)thian-4-amine is Cc1cc(I)ccc1NC1CCSCC1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)thian-4-amine?
The InChIKey is AVDLNUGZBNHAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INS/c1-9-8-10(13)2-3-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3.
What are the key properties of N-(4-iodo-2-methylphenyl)thian-4-amine?
N-(4-iodo-2-methylphenyl)thian-4-amine has a molecular weight of 333.24 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)thian-4-amine is sourced from PubChem (CID 43717183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).