N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine

C13H17ClINS — CID 79958215

IUPACN-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C13H17ClINS/c1-13(2)6-10(7-17-8-13)16-12-4-3-9(15)5-11(12)14/h3-5,10,16H,6-8H2,1-2H3
InChIKeyUXYREOGFIAIAEZ-UHFFFAOYSA-N
MW381.71 g/mol
LogP4.89
Rot. Bonds2

About N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine

N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine (PubChem CID 79958215) has the molecular formula C13H17ClINS and a molecular weight of 381.71 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
PubChem CID79958215
Molecular FormulaC13H17ClINS
Molecular Weight381.71 g/mol
Exact Mass380.98
IUPAC NameN-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C13H17ClINS/c1-13(2)6-10(7-17-8-13)16-12-4-3-9(15)5-11(12)14/h3-5,10,16H,6-8H2,1-2H3
InChIKeyUXYREOGFIAIAEZ-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.71
LogP ≤ 54.89
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-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
CID 79956043
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
CID 79958569
2-chloro-4-iodo-N-(4-methoxycyclohexyl)aniline
CID 113414367
5,5-dimethyl-N-(2-phenylphenyl)thian-3-amine
CID 79953212
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681827
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine
CID 79953476
2-chloro-N-(3-ethylcyclopentyl)-4-iodoaniline
CID 64502131

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine (CID 79958215) is N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2ccc(I)cc2Cl)C1.
What is the InChIKey of N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine?
The InChIKey is UXYREOGFIAIAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINS/c1-13(2)6-10(7-17-8-13)16-12-4-3-9(15)5-11(12)14/h3-5,10,16H,6-8H2,1-2H3.
What are the key properties of N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine?
N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine has a molecular weight of 381.71 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).