2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride

C13H27Cl2N3S — CID 169004984

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride
SMILESC1CCNC(SCCCCN2CCCC2)=NC1.Cl.Cl
InChIInChI=1S/C13H25N3S.2ClH/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16;;/h1-12H2,(H,14,15);2*1H
InChIKeyYCIHWFFTWBBNQU-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.18
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride

2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride (PubChem CID 169004984) has the molecular formula C13H27Cl2N3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride
PubChem CID169004984
Molecular FormulaC13H27Cl2N3S
Molecular Weight328.35 g/mol
Exact Mass327.13
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride
SMILESC1CCNC(SCCCCN2CCCC2)=NC1.Cl.Cl
InChIInChI=1S/C13H25N3S.2ClH/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16;;/h1-12H2,(H,14,15);2*1H
InChIKeyYCIHWFFTWBBNQU-UHFFFAOYSA-N
XLogP3.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5-dihydro-1H-imidazole
CID 13018884
2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
CID 13018885
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169004918
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169004985
2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169005015
2-(4-Pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride
CID 169005052
2-(4-Pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 169005053
2-(2-Pyrrolidin-1-ylethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 169005054
2-(3-Pyrrolidin-1-ylpropylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 169005077
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169005186
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169005228
5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-dihydro-1H-pyrimidine;dihydrochloride
CID 169005301

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride (CID 169004984) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride is C1CCNC(SCCCCN2CCCC2)=NC1.Cl.Cl.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride?
The InChIKey is YCIHWFFTWBBNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S.2ClH/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16;;/h1-12H2,(H,14,15);2*1H.
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride?
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride has a molecular weight of 328.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride is sourced from PubChem (CID 169004984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).