3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline

C14H16ClN3S — CID 62581906

IUPAC3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cc(C)nc(SCCNc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3S/c1-10-8-11(2)18-14(17-10)19-7-6-16-13-5-3-4-12(15)9-13/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOOBBSJXPSVDNFP-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.95
Rot. Bonds5

About 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline

3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62581906) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62581906
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cc(C)nc(SCCNc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3S/c1-10-8-11(2)18-14(17-10)19-7-6-16-13-5-3-4-12(15)9-13/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOOBBSJXPSVDNFP-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 113431866
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
CID 63516478
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
N'-(3-chlorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54806317
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
N-[2-(3-chlorophenyl)sulfanylethyl]-4-fluoroaniline
CID 63517607
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62581906) is 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1cc(C)nc(SCCNc2cccc(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is OOBBSJXPSVDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-10-8-11(2)18-14(17-10)19-7-6-16-13-5-3-4-12(15)9-13/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline?
3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62581906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).