N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline

C13H17N3S — CID 154687703

IUPACN-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline
SMILESCCCn1cc(-c2cccc(NSC)c2)cn1
InChIInChI=1S/C13H17N3S/c1-3-7-16-10-12(9-14-16)11-5-4-6-13(8-11)15-17-2/h4-6,8-10,15H,3,7H2,1-2H3
InChIKeyMDLAFYWCKNSISB-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.65
Rot. Bonds5

About N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline

N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline (PubChem CID 154687703) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline.

Molecular Properties

Compound NameN-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline
PubChem CID154687703
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline
SMILESCCCn1cc(-c2cccc(NSC)c2)cn1
InChIInChI=1S/C13H17N3S/c1-3-7-16-10-12(9-14-16)11-5-4-6-13(8-11)15-17-2/h4-6,8-10,15H,3,7H2,1-2H3
InChIKeyMDLAFYWCKNSISB-UHFFFAOYSA-N
XLogP3.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane
CID 154687824
N-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]acetamide
CID 154687718
4-(1-propylpyrazol-4-yl)pyridin-2-amine
CID 104877313
2-chloro-5-(1-propylpyrazol-4-yl)phenol
CID 83130316
3-fluoro-N-[2-(4-phenylpyrazol-1-yl)ethyl]aniline
CID 62770833
N-methyl-3-(1-methylpyrazol-4-yl)aniline
CID 106505763
2,6-dimethyl-4-(1-propylpyrazol-4-yl)pyridine;ethane
CID 145062525
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
N-ethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62771315
[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
CID 130141673
2-[4-(3-ethoxyphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164607150
2-[3-(1-ethylpyrazol-4-yl)phenyl]ethanol
CID 166638798

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline?
The IUPAC name of N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline (CID 154687703) is N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline.
What is the SMILES notation for N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline?
The canonical SMILES for N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline is CCCn1cc(-c2cccc(NSC)c2)cn1.
What is the InChIKey of N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline?
The InChIKey is MDLAFYWCKNSISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-7-16-10-12(9-14-16)11-5-4-6-13(8-11)15-17-2/h4-6,8-10,15H,3,7H2,1-2H3.
What are the key properties of N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline?
N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline has a molecular weight of 247.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline is sourced from PubChem (CID 154687703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).