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

C8H16N2S — CID 14339314

IUPAC2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCCSCC1=NCCCCN1
InChIInChI=1S/C8H16N2S/c1-2-11-7-8-9-5-3-4-6-10-8/h2-7H2,1H3,(H,9,10)
InChIKeyKZBZFILKKQCCKN-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.52
Rot. Bonds3

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

2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 14339314) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID14339314
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCCSCC1=NCCCCN1
InChIInChI=1S/C8H16N2S/c1-2-11-7-8-9-5-3-4-6-10-8/h2-7H2,1H3,(H,9,10)
InChIKeyKZBZFILKKQCCKN-UHFFFAOYSA-N
XLogP1.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 54134671
N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 12545463
2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 14150582
N-(2-methylsulfanylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79503135
N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79503136
N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79503235
N-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79503236
N-(2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79503335
N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79504553
N'-(3,6-dihydro-2H-1,4-thiazin-5-yl)propane-1,3-diamine
CID 84062118
N'-(3,6-dihydro-2H-1,4-thiazin-5-yl)-2-methylpropane-1,3-diamine
CID 84062230
N-(6-methylsulfanylhexyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 105895695

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 14339314) is 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is CCSCC1=NCCCCN1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is KZBZFILKKQCCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-11-7-8-9-5-3-4-6-10-8/h2-7H2,1H3,(H,9,10).
What are the key properties of 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 172.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 14339314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).