N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine

C12H21N3S — CID 50962580

IUPACN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine
SMILESCc1cc(CC(C)NC2CCSCC2)n[nH]1
InChIInChI=1S/C12H21N3S/c1-9(7-12-8-10(2)14-15-12)13-11-3-5-16-6-4-11/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyIQIONLLEVZLYPH-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.13
Rot. Bonds4

About N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine

N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine (PubChem CID 50962580) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine
PubChem CID50962580
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine
SMILESCc1cc(CC(C)NC2CCSCC2)n[nH]1
InChIInChI=1S/C12H21N3S/c1-9(7-12-8-10(2)14-15-12)13-11-3-5-16-6-4-11/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyIQIONLLEVZLYPH-UHFFFAOYSA-N
XLogP2.13
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dithiepan-6-yl(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
CID 50955270
N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50974668
1-isobutyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine
CID 56712928
2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperidine
CID 83850535
N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
CID 139016741
3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine
CID 146091430
(1-ethylpropyl)[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine
CID 50985078
1,4-dithiepan-6-yl[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine
CID 56702121
N-ethyl-1-(5-methyl-1H-pyrazol-3-yl)ethanamine
CID 67339846
3-ethyl-5-(2-propylsulfanylethyl)-1H-pyrazole
CID 68238177
5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3-ethyl-1H-pyrazole
CID 68342555
4-[3-(2,3-dihydrothiophen-5-yl)-1H-pyrazol-5-yl]piperidine
CID 70266108

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine?
The IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine (CID 50962580) is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine?
The canonical SMILES for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine is Cc1cc(CC(C)NC2CCSCC2)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine?
The InChIKey is IQIONLLEVZLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9(7-12-8-10(2)14-15-12)13-11-3-5-16-6-4-11/h8-9,11,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine?
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine has a molecular weight of 239.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]thian-4-amine is sourced from PubChem (CID 50962580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).