4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine

C10H18N2O2S — CID 114416146

IUPAC4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine
SMILESC#CC(C)NC1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18N2O2S/c1-3-9(2)12-10(8-11)4-6-15(13,14)7-5-10/h1,9,12H,4-8,11H2,2H3
InChIKeyDPUFRXJTDVYUMR-UHFFFAOYSA-N
MW230.33 g/mol
LogP-0.50
Rot. Bonds3

About 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine

4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine (PubChem CID 114416146) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine
PubChem CID114416146
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine
SMILESC#CC(C)NC1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18N2O2S/c1-3-9(2)12-10(8-11)4-6-15(13,14)7-5-10/h1,9,12H,4-8,11H2,2H3
InChIKeyDPUFRXJTDVYUMR-UHFFFAOYSA-N
XLogP-0.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-but-3-yn-2-ylcyclobutan-1-amine
CID 114415847
1-(aminomethyl)-N-but-3-yn-2-yl-4-propan-2-ylcyclohexan-1-amine
CID 114416143
1-(aminomethyl)-N-but-3-yn-2-yl-4,4-dimethylcycloheptan-1-amine
CID 114415937
1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 114415888
3-(aminomethyl)-N-but-3-yn-2-yl-1-cyclopropylpyrrolidin-3-amine
CID 114416226
1-(aminomethyl)-N-but-3-yn-2-yl-3-cyclopropylcyclohexan-1-amine
CID 114416286
2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol
CID 65382561
3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine
CID 114416325
N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine
CID 65385474
2-[1-(aminomethyl)cyclobutyl]-N-but-3-yn-2-ylacetamide
CID 114417116
3-[[1-(aminomethyl)cyclopentyl]amino]butan-1-ol
CID 83177389
4-[[1-(aminomethyl)cyclopropyl]amino]pentan-1-ol
CID 106661332

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine (CID 114416146) is 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine is C#CC(C)NC1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine?
The InChIKey is DPUFRXJTDVYUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-9(2)12-10(8-11)4-6-15(13,14)7-5-10/h1,9,12H,4-8,11H2,2H3.
What are the key properties of 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine has a molecular weight of 230.33 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine is sourced from PubChem (CID 114416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).