N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline

C13H17N3S — CID 62582126

IUPACN-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
SMILESCn1cc(SCCCNc2ccccc2)cn1
InChIInChI=1S/C13H17N3S/c1-16-11-13(10-15-16)17-9-5-8-14-12-6-3-2-4-7-12/h2-4,6-7,10-11,14H,5,8-9H2,1H3
InChIKeyXUYHXGPDZPHSIO-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.01
Rot. Bonds6

About N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline

N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline (PubChem CID 62582126) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
PubChem CID62582126
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
SMILESCn1cc(SCCCNc2ccccc2)cn1
InChIInChI=1S/C13H17N3S/c1-16-11-13(10-15-16)17-9-5-8-14-12-6-3-2-4-7-12/h2-4,6-7,10-11,14H,5,8-9H2,1H3
InChIKeyXUYHXGPDZPHSIO-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.01
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-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62580140
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62581388
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
CID 115479007
4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
CID 112707186
4-(1-methylpyrazol-4-yl)sulfanylbutanehydrazide
CID 63590297
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
CID 62580142
N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62580322
N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine
CID 64627801
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
N-[3-(3-triethoxysilylpropylsulfanyl)propyl]aniline
CID 175770295
2-anilino-N-(1-methylpyrazol-4-yl)acetamide
CID 54927465

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline?
The IUPAC name of N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline (CID 62582126) is N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline.
What is the SMILES notation for N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline?
The canonical SMILES for N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline is Cn1cc(SCCCNc2ccccc2)cn1.
What is the InChIKey of N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline?
The InChIKey is XUYHXGPDZPHSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16-11-13(10-15-16)17-9-5-8-14-12-6-3-2-4-7-12/h2-4,6-7,10-11,14H,5,8-9H2,1H3.
What are the key properties of N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline?
N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline is sourced from PubChem (CID 62582126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).