3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine

C12H23N3S — CID 60697535

IUPAC3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
SMILESCn1ccnc1SCCNCCC(C)(C)C
InChIInChI=1S/C12H23N3S/c1-12(2,3)5-6-13-8-10-16-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3
InChIKeyZYPXOWNFUIMLTQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.54
Rot. Bonds6

About 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine

3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine (PubChem CID 60697535) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
PubChem CID60697535
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
SMILESCn1ccnc1SCCNCCC(C)(C)C
InChIInChI=1S/C12H23N3S/c1-12(2,3)5-6-13-8-10-16-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3
InChIKeyZYPXOWNFUIMLTQ-UHFFFAOYSA-N
XLogP2.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.54
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-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 62578334
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 62577482
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 60697538
3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154896444
2-tert-butylsulfanyl-1-methylimidazole
CID 10261609
2-(ethylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
CID 64820866
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
CID 51204540
3,3-dimethyl-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 115612293
1-methyl-2-pent-3-ynylsulfanylimidazole
CID 130645056
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-7H-purin-6-amine
CID 39826375

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine (CID 60697535) is 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine is Cn1ccnc1SCCNCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The InChIKey is ZYPXOWNFUIMLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-12(2,3)5-6-13-8-10-16-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine is sourced from PubChem (CID 60697535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).