3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one

C11H22N2OS — CID 107021855

IUPAC3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H22N2OS/c1-9(2)10(15)11(14)13-6-4-5-12(3)7-8-13/h9-10,15H,4-8H2,1-3H3
InChIKeyPGYICHMSGCTOAP-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.10
Rot. Bonds2

About 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one

3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one (PubChem CID 107021855) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
PubChem CID107021855
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H22N2OS/c1-9(2)10(15)11(14)13-6-4-5-12(3)7-8-13/h9-10,15H,4-8H2,1-3H3
InChIKeyPGYICHMSGCTOAP-UHFFFAOYSA-N
XLogP1.10
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 28745495
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
N'-hydroxy-3-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)butanimidamide
CID 76926516
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 71000045
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)-2-sulfanylbutan-1-one
CID 107025927
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one?
The IUPAC name of 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one (CID 107021855) is 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one.
What is the SMILES notation for 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one?
The canonical SMILES for 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCCN(C)CC1.
What is the InChIKey of 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one?
The InChIKey is PGYICHMSGCTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(2)10(15)11(14)13-6-4-5-12(3)7-8-13/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one?
3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one is sourced from PubChem (CID 107021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).