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

C17H23N3S — CID 115626030

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine
SMILESc1ccc(Cn2cc(CNCC3CCSCC3)cn2)cc1
InChIInChI=1S/C17H23N3S/c1-2-4-16(5-3-1)13-20-14-17(12-19-20)11-18-10-15-6-8-21-9-7-15/h1-5,12,14-15,18H,6-11,13H2
InChIKeyTXGYKEDUYDETMF-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.16
Rot. Bonds6

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

N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 115626030) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine
PubChem CID115626030
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine
SMILESc1ccc(Cn2cc(CNCC3CCSCC3)cn2)cc1
InChIInChI=1S/C17H23N3S/c1-2-4-16(5-3-1)13-20-14-17(12-19-20)11-18-10-15-6-8-21-9-7-15/h1-5,12,14-15,18H,6-11,13H2
InChIKeyTXGYKEDUYDETMF-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136755501
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
1-[[(1-benzylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 63933915
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456
N'-[(1-benzylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 55025337
N-[(1-benzylpyrazol-4-yl)methyl]aniline
CID 43503098
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
1-(1-benzylpyrazol-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51086173
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
CID 95758654
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86809283

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine (CID 115626030) is N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine is c1ccc(Cn2cc(CNCC3CCSCC3)cn2)cc1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is TXGYKEDUYDETMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-4-16(5-3-1)13-20-14-17(12-19-20)11-18-10-15-6-8-21-9-7-15/h1-5,12,14-15,18H,6-11,13H2.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine?
N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 301.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 115626030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).