N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine

C12H21N3S2 — CID 125444507

IUPACN-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine
SMILESCc1cnn([C@H](C)CNC2CSCCSC2)c1
InChIInChI=1S/C12H21N3S2/c1-10-5-14-15(7-10)11(2)6-13-12-8-16-3-4-17-9-12/h5,7,11-13H,3-4,6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyFDZJINXMPISUML-LLVKDONJSA-N
MW271.45 g/mol
LogP2.19
Rot. Bonds4

About N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine

N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine (PubChem CID 125444507) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine
PubChem CID125444507
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC NameN-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine
SMILESCc1cnn([C@H](C)CNC2CSCCSC2)c1
InChIInChI=1S/C12H21N3S2/c1-10-5-14-15(7-10)11(2)6-13-12-8-16-3-4-17-9-12/h5,7,11-13H,3-4,6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyFDZJINXMPISUML-LLVKDONJSA-N
XLogP2.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine (CID 125444507) is N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine is Cc1cnn([C@H](C)CNC2CSCCSC2)c1.
What is the InChIKey of N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine?
The InChIKey is FDZJINXMPISUML-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-10-5-14-15(7-10)11(2)6-13-12-8-16-3-4-17-9-12/h5,7,11-13H,3-4,6,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine?
N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine has a molecular weight of 271.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-methylpyrazol-1-yl)propyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 125444507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).