N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine

C16H21N3S2 — CID 131946378

IUPACN-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine
SMILESc1ccc(C(Cn2cccn2)NC2CSCCSC2)cc1
InChIInChI=1S/C16H21N3S2/c1-2-5-14(6-3-1)16(11-19-8-4-7-17-19)18-15-12-20-9-10-21-13-15/h1-8,15-16,18H,9-13H2
InChIKeyRRKUDYIBNWTNBT-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.06
Rot. Bonds5

About N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine

N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine (PubChem CID 131946378) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine
PubChem CID131946378
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine
SMILESc1ccc(C(Cn2cccn2)NC2CSCCSC2)cc1
InChIInChI=1S/C16H21N3S2/c1-2-5-14(6-3-1)16(11-19-8-4-7-17-19)18-15-12-20-9-10-21-13-15/h1-8,15-16,18H,9-13H2
InChIKeyRRKUDYIBNWTNBT-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1-phenyl-2-pyrazol-1-ylethyl)amino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 131952112
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 131952072
5-cyclopropyl-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-1,3,4-oxadiazol-2-amine
CID 97122258
5-cyclopropyl-N-(1-phenyl-2-pyrazol-1-ylethyl)-1,3,4-oxadiazol-2-amine
CID 72867117
(1R)-1-phenyl-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]propan-1-amine
CID 93276656
N-(1-phenyl-2-pyrazol-1-ylethyl)prop-2-enamide
CID 166406989
5-chloro-N-(1-phenyl-2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 75376384
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
N-(benzylsulfamoyl)-1-phenyl-2-pyrazol-1-ylethanamine
CID 56865893
N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
CID 95189956
N-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
CID 95189955
2-(2,4-dioxoimidazolidin-1-yl)-N-(1-phenyl-2-pyrazol-1-ylethyl)acetamide
CID 77094542

Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine?
The IUPAC name of N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine (CID 131946378) is N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine.
What is the SMILES notation for N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine?
The canonical SMILES for N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine is c1ccc(C(Cn2cccn2)NC2CSCCSC2)cc1.
What is the InChIKey of N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine?
The InChIKey is RRKUDYIBNWTNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-5-14(6-3-1)16(11-19-8-4-7-17-19)18-15-12-20-9-10-21-13-15/h1-8,15-16,18H,9-13H2.
What are the key properties of N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine?
N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine has a molecular weight of 319.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-2-pyrazol-1-ylethyl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 131946378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).