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

C13H23N3S2 — CID 50955270

IUPACN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine
SMILESCCCc1cc(CN(C)C2CSCCSC2)[nH]n1
InChIInChI=1S/C13H23N3S2/c1-3-4-11-7-12(15-14-11)8-16(2)13-9-17-5-6-18-10-13/h7,13H,3-6,8-10H2,1-2H3,(H,14,15)
InChIKeyZNFVPFDDDRTIDM-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.64
Rot. Bonds5

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

N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine (PubChem CID 50955270) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine
PubChem CID50955270
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC NameN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine
SMILESCCCc1cc(CN(C)C2CSCCSC2)[nH]n1
InChIInChI=1S/C13H23N3S2/c1-3-4-11-7-12(15-14-11)8-16(2)13-9-17-5-6-18-10-13/h7,13H,3-6,8-10H2,1-2H3,(H,14,15)
InChIKeyZNFVPFDDDRTIDM-UHFFFAOYSA-N
XLogP2.64
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
Cambridge id 5152652
CID 786812
1-(5-Ethyl-1H-pyrazol-3-yl)-N,N-dimethylmethanamine
CID 13211729
N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
CID 139016741
3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine
CID 146091430
1,4-dithiepan-6-yl[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine
CID 56702121
4-{1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]piperidin-4-YL}thiomorpholine
CID 56704054
N-ethyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 6611957
5-methyl-3-(1-methylpyrrolidin-2-yl)-1H-pyrazole
CID 20077118
5-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]-1H-pyrazole
CID 22853218
5-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]-1H-pyrazole;hydrochloride
CID 22853244

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine (CID 50955270) is N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine is CCCc1cc(CN(C)C2CSCCSC2)[nH]n1.
What is the InChIKey of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine?
The InChIKey is ZNFVPFDDDRTIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-3-4-11-7-12(15-14-11)8-16(2)13-9-17-5-6-18-10-13/h7,13H,3-6,8-10H2,1-2H3,(H,14,15).
What are the key properties of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine?
N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine has a molecular weight of 285.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 50955270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).