N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine

C11H21N3S — CID 170449243

IUPACN-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCCC(NSC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-6-10(13-15-11(2,3)4)9-7-12-14(5)8-9/h7-8,10,13H,6H2,1-5H3
InChIKeyQBZJZYOGNACJIR-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.91
Rot. Bonds4

About N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine

N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 170449243) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID170449243
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC NameN-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCCC(NSC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-6-10(13-15-11(2,3)4)9-7-12-14(5)8-9/h7-8,10,13H,6H2,1-5H3
InChIKeyQBZJZYOGNACJIR-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.91
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

N-[1-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115704994
1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497248
3-methyl-3-[1-(1-methylpyrazol-4-yl)propylamino]butan-1-ol
CID 115920575
3,3,3-trifluoro-N-[1-(1-methylpyrazol-4-yl)propyl]propan-1-amine
CID 115727211
N-[1-(1-methylpyrazol-4-yl)propyl]but-3-en-2-amine
CID 115727790
N-ethyl-4,4-dimethyl-1-(1-methylpyrazol-4-yl)pentan-1-amine
CID 65195392
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399
4,4-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylpentan-1-amine
CID 65200553
2-(2-methylbutylamino)-2-(1-methylpyrazol-4-yl)ethanol
CID 115888089
3-[1-(1-methylpyrazol-4-yl)propylamino]butanamide
CID 115867794
1-methyl-4-pent-1-yn-3-ylpyrazole
CID 171526023
N-[1-(1-methylpyrazol-4-yl)propyl]cyclohex-2-en-1-amine
CID 115893687

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine (CID 170449243) is N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine is CCC(NSC(C)(C)C)c1cnn(C)c1.
What is the InChIKey of N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is QBZJZYOGNACJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-6-10(13-15-11(2,3)4)9-7-12-14(5)8-9/h7-8,10,13H,6H2,1-5H3.
What are the key properties of N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine?
N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 227.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 170449243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).