N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine

C12H21N3S2 — CID 56702121

IUPACN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine
SMILESCc1cc(CC(C)NC2CSCCSC2)n[nH]1
InChIInChI=1S/C12H21N3S2/c1-9(5-11-6-10(2)14-15-11)13-12-7-16-3-4-17-8-12/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,14,15)
InChIKeyZLUCRVOQTTUWCK-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.09
Rot. Bonds4

About N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine

N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine (PubChem CID 56702121) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine
PubChem CID56702121
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine
SMILESCc1cc(CC(C)NC2CSCCSC2)n[nH]1
InChIInChI=1S/C12H21N3S2/c1-9(5-11-6-10(2)14-15-11)13-12-7-16-3-4-17-8-12/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,14,15)
InChIKeyZLUCRVOQTTUWCK-UHFFFAOYSA-N
XLogP2.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithiepan-6-yl(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
CID 50955270
N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50962580
N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50974668
N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
CID 139016741
(1-ethylpropyl)[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine
CID 50985078
3-ethyl-5-(2-propylsulfanylethyl)-1H-pyrazole
CID 68238177
5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3-ethyl-1H-pyrazole
CID 68342555
3-(2-ethylsulfanylethyl)-5-methyl-1H-pyrazole
CID 90339135
3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole
CID 90847211
3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole
CID 122463118
N-ethyl-N-[[5-(ethylsulfanylmethyl)-1H-pyrazol-3-yl]methyl]ethanamine
CID 11138879
N-[(3-ethyl-1H-pyrazol-5-yl)methyl]propan-2-amine
CID 62080565

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine (CID 56702121) is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine is Cc1cc(CC(C)NC2CSCCSC2)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine?
The InChIKey is ZLUCRVOQTTUWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-9(5-11-6-10(2)14-15-11)13-12-7-16-3-4-17-8-12/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine?
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine has a molecular weight of 271.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56702121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).