1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

C18H25N3S2 — CID 96535964

IUPAC1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNC[C@@H]1CSCCS1
InChIInChI=1S/C18H25N3S2/c1-14(2)18-15(10-19-11-17-13-22-8-9-23-17)12-21(20-18)16-6-4-3-5-7-16/h3-7,12,14,17,19H,8-11,13H2,1-2H3/t17-/m1/s1
InChIKeyURGOUURBEOZZQX-QGZVFWFLSA-N
MW347.55 g/mol
LogP3.93
Rot. Bonds6

About 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 96535964) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID96535964
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)c1nn(-c2ccccc2)cc1CNC[C@@H]1CSCCS1
InChIInChI=1S/C18H25N3S2/c1-14(2)18-15(10-19-11-17-13-22-8-9-23-17)12-21(20-18)16-6-4-3-5-7-16/h3-7,12,14,17,19H,8-11,13H2,1-2H3/t17-/m1/s1
InChIKeyURGOUURBEOZZQX-QGZVFWFLSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894
1-phenyl-2-[4-[[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]piperidin-1-yl]ethanol
CID 86903270
1-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111118849
3,3-dimethyl-4-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]butan-1-ol
CID 111470664
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1-phenyl-3-propan-2-ylpyrazol-4-yl)methanamine
CID 86879760
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
1-(1,4-dithian-2-yl)-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107042718
4-[[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962385
N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115762605
1-(1,4-dithian-2-ylmethyl)-4-methyl-N-phenylimidazol-2-amine
CID 106580091
4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
CID 115696118
1-(1,4-dithian-2-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 115685248

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 96535964) is 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is CC(C)c1nn(-c2ccccc2)cc1CNC[C@@H]1CSCCS1.
What is the InChIKey of 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is URGOUURBEOZZQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N3S2/c1-14(2)18-15(10-19-11-17-13-22-8-9-23-17)12-21(20-18)16-6-4-3-5-7-16/h3-7,12,14,17,19H,8-11,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 347.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,4-dithian-2-yl]-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 96535964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).