N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine

C12H21N3S — CID 80601201

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCn1cc(CNCC2CCCCS2)cn1
InChIInChI=1S/C12H21N3S/c1-2-15-10-11(8-14-15)7-13-9-12-5-3-4-6-16-12/h8,10,12-13H,2-7,9H2,1H3
InChIKeyFBHPCLNPMUQPAF-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.28
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine

N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80601201) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80601201
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCn1cc(CNCC2CCCCS2)cn1
InChIInChI=1S/C12H21N3S/c1-2-15-10-11(8-14-15)7-13-9-12-5-3-4-6-16-12/h8,10,12-13H,2-7,9H2,1H3
InChIKeyFBHPCLNPMUQPAF-UHFFFAOYSA-N
XLogP2.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63243485
1-(1-ethylpyrazol-4-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583918
N-[(1-cyclopentylpyrazol-4-yl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine;hydrochloride
CID 126966107
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(3R)-1-methylpiperidin-3-yl]methanamine
CID 94358827
N-[(1-ethylpyrazol-4-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411499
N-[(1-ethylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 62126341
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 62127942
2-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115622207
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine (CID 80601201) is N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine is CCn1cc(CNCC2CCCCS2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is FBHPCLNPMUQPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-15-10-11(8-14-15)7-13-9-12-5-3-4-6-16-12/h8,10,12-13H,2-7,9H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 239.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80601201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).