N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine

C16H18Cl2N2S — CID 80640372

IUPACN-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2S/c1-10(2)19-8-12-6-11(3)16(20-9-12)21-13-4-5-14(17)15(18)7-13/h4-7,9-10,19H,8H2,1-3H3
InChIKeyDRTMRKAAZOTXDS-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.35
Rot. Bonds5

About N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine

N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine (PubChem CID 80640372) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
PubChem CID80640372
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC NameN-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2S/c1-10(2)19-8-12-6-11(3)16(20-9-12)21-13-4-5-14(17)15(18)7-13/h4-7,9-10,19H,8H2,1-3H3
InChIKeyDRTMRKAAZOTXDS-UHFFFAOYSA-N
XLogP5.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80640521
N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 80628289
N-[(6-butan-2-ylsulfanyl-5-methyl-3-pyridinyl)methyl]propan-2-amine
CID 80639266
N-[[5-methyl-6-(1-methyltetrazol-5-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
CID 80640389
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651345
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651518
N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80650758
1-[6-(4-tert-butylphenyl)sulfanyl-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80628313
N-[[6-(3-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 80639728
N-[[6-(4-chloro-3-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 82718259
N-[[6-(4-chlorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80635290
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine (CID 80640372) is N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)cnc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is DRTMRKAAZOTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c1-10(2)19-8-12-6-11(3)16(20-9-12)21-13-4-5-14(17)15(18)7-13/h4-7,9-10,19H,8H2,1-3H3.
What are the key properties of N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 341.31 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 80640372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).