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

C13H25N3S — CID 169004985

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCCCN2CCCC2)=NC1
InChIInChI=1S/C13H25N3S/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16/h1-12H2,(H,14,15)
InChIKeyIBILRVVPJLQXCH-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.34
Rot. Bonds5

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

2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169004985) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169004985
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCCCN2CCCC2)=NC1
InChIInChI=1S/C13H25N3S/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16/h1-12H2,(H,14,15)
InChIKeyIBILRVVPJLQXCH-UHFFFAOYSA-N
XLogP2.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.34
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

Diethyl({3-[(5-methyl-1,3-thiazolidin-2-ylidene)amino]propyl})amine
CID 3781074
S-[3-(N,N-dimethyl-amino)propyl]-N,N'-di-n-butylisothiourea
CID 20213266
butyl N,N'-dibutylcarbamimidothioate
CID 21118815
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
4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylbutan-1-amine
CID 20213259
N-Ethyl-N'-methyl-S-(3-ethylaminopropyl)isothiourea
CID 20213264
3-(dibutylamino)propyl N,N'-dimethylcarbamimidothioate
CID 20213265
3-(propylamino)propyl N-ethyl-N'-methylcarbamimidothioate
CID 20434058
3-[ethyl(methyl)amino]propyl N-ethyl-N'-methylcarbamimidothioate
CID 57153976
N-butyl-5-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 57267819
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169004918

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169004985) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCNC(SCCCCN2CCCC2)=NC1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is IBILRVVPJLQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-2-8-15-13(14-7-1)17-12-6-5-11-16-9-3-4-10-16/h1-12H2,(H,14,15).
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 255.43 g/mol, XLogP of 2.34, 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 is sourced from PubChem (CID 169004985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).