3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride

C16H25Cl2N3S — CID 169005030

IUPAC3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CN=C(SCCCN1CCCC1)NC2
InChIInChI=1S/C16H23N3S.2ClH/c1-2-7-15-13-18-16(17-12-14(15)6-1)20-11-5-10-19-8-3-4-9-19;;/h1-2,6-7H,3-5,8-13H2,(H,17,18);2*1H
InChIKeyAOFOFBDDVYAJEJ-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.71
Rot. Bonds4

About 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride

3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride (PubChem CID 169005030) has the molecular formula C16H25Cl2N3S and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride
PubChem CID169005030
Molecular FormulaC16H25Cl2N3S
Molecular Weight362.37 g/mol
Exact Mass361.11
IUPAC Name3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CN=C(SCCCN1CCCC1)NC2
InChIInChI=1S/C16H23N3S.2ClH/c1-2-7-15-13-18-16(17-12-14(15)6-1)20-11-5-10-19-8-3-4-9-19;;/h1-2,6-7H,3-5,8-13H2,(H,17,18);2*1H
InChIKeyAOFOFBDDVYAJEJ-UHFFFAOYSA-N
XLogP3.71
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride?
The IUPAC name of 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride (CID 169005030) is 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride is Cl.Cl.c1ccc2c(c1)CN=C(SCCCN1CCCC1)NC2.
What is the InChIKey of 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride?
The InChIKey is AOFOFBDDVYAJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S.2ClH/c1-2-7-15-13-18-16(17-12-14(15)6-1)20-11-5-10-19-8-3-4-9-19;;/h1-2,6-7H,3-5,8-13H2,(H,17,18);2*1H.
What are the key properties of 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride?
3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride has a molecular weight of 362.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 169005030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).