N-(2-chloro-4-methoxyphenyl)thian-4-amine

C12H16ClNOS — CID 115877189

IUPACN-(2-chloro-4-methoxyphenyl)thian-4-amine
SMILESCOc1ccc(NC2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNOS/c1-15-10-2-3-12(11(13)8-10)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3
InChIKeyKKLQMVHJCPVSAB-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.66
Rot. Bonds3

About N-(2-chloro-4-methoxyphenyl)thian-4-amine

N-(2-chloro-4-methoxyphenyl)thian-4-amine (PubChem CID 115877189) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-(2-chloro-4-methoxyphenyl)thian-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methoxyphenyl)thian-4-amine
PubChem CID115877189
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-(2-chloro-4-methoxyphenyl)thian-4-amine
SMILESCOc1ccc(NC2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNOS/c1-15-10-2-3-12(11(13)8-10)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3
InChIKeyKKLQMVHJCPVSAB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-fluorophenyl)thian-4-amine
CID 43511380
N-(2-chloro-5-methoxyphenyl)thian-3-amine
CID 62871830
1-N-(2-chloro-4-methoxyphenyl)cyclopentane-1,2-diamine
CID 115117153
2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
N-cyclopentyl-4-methoxy-2-methylaniline
CID 62867512
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
N-(2-bromo-4-chlorophenyl)thian-4-amine
CID 81263833
N-cyclohexyl-4-methoxy-2-methylaniline
CID 62867173
N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
(2-chloro-4-methoxyphenyl)hydrazine;hydrochloride
CID 132585199
2-bromo-N-cyclopropyl-5-methoxyaniline
CID 103439281
N-(2-chloro-5-methoxyphenyl)oxetan-3-amine
CID 63622923

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methoxyphenyl)thian-4-amine?
The IUPAC name of N-(2-chloro-4-methoxyphenyl)thian-4-amine (CID 115877189) is N-(2-chloro-4-methoxyphenyl)thian-4-amine.
What is the SMILES notation for N-(2-chloro-4-methoxyphenyl)thian-4-amine?
The canonical SMILES for N-(2-chloro-4-methoxyphenyl)thian-4-amine is COc1ccc(NC2CCSCC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methoxyphenyl)thian-4-amine?
The InChIKey is KKLQMVHJCPVSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-15-10-2-3-12(11(13)8-10)14-9-4-6-16-7-5-9/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of N-(2-chloro-4-methoxyphenyl)thian-4-amine?
N-(2-chloro-4-methoxyphenyl)thian-4-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-4-methoxyphenyl)thian-4-amine is sourced from PubChem (CID 115877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).