N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine

C15H18ClN3S — CID 63808070

IUPACN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1nccc(C)n1
InChIInChI=1S/C15H18ClN3S/c1-3-8-17-10-12-13(16)5-4-6-14(12)20-15-18-9-7-11(2)19-15/h4-7,9,17H,3,8,10H2,1-2H3
InChIKeyOADVSPRNVJCYNB-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.09
Rot. Bonds6

About N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine

N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63808070) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63808070
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1nccc(C)n1
InChIInChI=1S/C15H18ClN3S/c1-3-8-17-10-12-13(16)5-4-6-14(12)20-15-18-9-7-11(2)19-15/h4-7,9,17H,3,8,10H2,1-2H3
InChIKeyOADVSPRNVJCYNB-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.09
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

N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63807191
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
CID 63807977
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
CID 107772202
N-[(2-chloro-6-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
CID 63813282
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
N-[[2-chloro-6-(2-methylfuran-3-yl)sulfanylphenyl]methyl]ethanamine
CID 107783297
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine
CID 103068452
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-amine
CID 112678650

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine (CID 63808070) is N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1Sc1nccc(C)n1.
What is the InChIKey of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is OADVSPRNVJCYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-3-8-17-10-12-13(16)5-4-6-14(12)20-15-18-9-7-11(2)19-15/h4-7,9,17H,3,8,10H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 307.85 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63808070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).