N-(2-chloro-5-methoxyphenyl)thian-3-amine

C12H16ClNOS — CID 62871830

IUPACN-(2-chloro-5-methoxyphenyl)thian-3-amine
SMILESCOc1ccc(Cl)c(NC2CCCSC2)c1
InChIInChI=1S/C12H16ClNOS/c1-15-10-4-5-11(13)12(7-10)14-9-3-2-6-16-8-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyUHEDXEUJSYDQLK-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.66
Rot. Bonds3

About N-(2-chloro-5-methoxyphenyl)thian-3-amine

N-(2-chloro-5-methoxyphenyl)thian-3-amine (PubChem CID 62871830) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)thian-3-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)thian-3-amine
PubChem CID62871830
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-(2-chloro-5-methoxyphenyl)thian-3-amine
SMILESCOc1ccc(Cl)c(NC2CCCSC2)c1
InChIInChI=1S/C12H16ClNOS/c1-15-10-4-5-11(13)12(7-10)14-9-3-2-6-16-8-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyUHEDXEUJSYDQLK-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-chlorophenyl)thian-3-amine
CID 62913384
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
2-chloro-5-methoxy-N-(3-methylcyclohexyl)aniline
CID 55193326
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671
N-(2-chloro-5-methoxyphenyl)oxetan-3-amine
CID 63622923
N-(2-chloro-4-methoxyphenyl)thian-4-amine
CID 115877189
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
N-(2-chloro-5-methoxyphenyl)-2-methyloxolan-3-amine
CID 82727565
N-(5-chloro-2-methoxyphenyl)thiolan-3-amine
CID 43193326
5-chloro-2-methoxy-N-(thian-3-yl)pyrimidin-4-amine
CID 115733683
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)thian-3-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)thian-3-amine (CID 62871830) is N-(2-chloro-5-methoxyphenyl)thian-3-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)thian-3-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)thian-3-amine is COc1ccc(Cl)c(NC2CCCSC2)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)thian-3-amine?
The InChIKey is UHEDXEUJSYDQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-15-10-4-5-11(13)12(7-10)14-9-3-2-6-16-8-9/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of N-(2-chloro-5-methoxyphenyl)thian-3-amine?
N-(2-chloro-5-methoxyphenyl)thian-3-amine has a molecular weight of 257.79 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)thian-3-amine is sourced from PubChem (CID 62871830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).