N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

C16H19N3S2 — CID 62040679

IUPACN-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C16H19N3S2/c1-12-13(11-18-19-12)5-2-8-17-16(14-6-3-9-20-14)15-7-4-10-21-15/h3-4,6-7,9-11,16-17H,2,5,8H2,1H3,(H,18,19)
InChIKeyLDWHVVVBQBYBRP-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.15
Rot. Bonds7

About N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (PubChem CID 62040679) has the molecular formula C16H19N3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
PubChem CID62040679
Molecular FormulaC16H19N3S2
Molecular Weight317.48 g/mol
Exact Mass317.10
IUPAC NameN-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C16H19N3S2/c1-12-13(11-18-19-12)5-2-8-17-16(14-6-3-9-20-14)15-7-4-10-21-15/h3-4,6-7,9-11,16-17H,2,5,8H2,1H3,(H,18,19)
InChIKeyLDWHVVVBQBYBRP-UHFFFAOYSA-N
XLogP4.15
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040022
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-phenylpropan-1-amine
CID 62040882
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087
N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257617
1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62040667
N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 54905323
1-(5-methyl-1H-pyrazol-4-yl)-N-(2-thiophen-2-ylethyl)ethanamine
CID 115970342
N-(dithiophen-2-ylmethyl)octan-1-amine
CID 115567135
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62038123
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62037912
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]ethanesulfonamide
CID 62040706

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The IUPAC name of N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (CID 62040679) is N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is Cc1[nH]ncc1CCCNC(c1cccs1)c1cccs1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The InChIKey is LDWHVVVBQBYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S2/c1-12-13(11-18-19-12)5-2-8-17-16(14-6-3-9-20-14)15-7-4-10-21-15/h3-4,6-7,9-11,16-17H,2,5,8H2,1H3,(H,18,19).
What are the key properties of N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine has a molecular weight of 317.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 62040679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).