2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine

C11H20N2O2S — CID 62568820

IUPAC2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
SMILESC#CCNCC(C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S/c1-4-6-12-8-10(2)13(3)11-5-7-16(14,15)9-11/h1,10-12H,5-9H2,2-3H3
InChIKeyZDUVQYHXHPVJII-UHFFFAOYSA-N
MW244.36 g/mol
LogP-0.28
Rot. Bonds5

About 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine

2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine (PubChem CID 62568820) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
PubChem CID62568820
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
SMILESC#CCNCC(C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S/c1-4-6-12-8-10(2)13(3)11-5-7-16(14,15)9-11/h1,10-12H,5-9H2,2-3H3
InChIKeyZDUVQYHXHPVJII-UHFFFAOYSA-N
XLogP-0.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
2-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-methylpentane-1,2-diamine
CID 83054646
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64725686
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-N-(cyclobutylmethyl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
CID 62856951
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 55034622
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
CID 115474959
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine (CID 62568820) is 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine is C#CCNCC(C)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine?
The InChIKey is ZDUVQYHXHPVJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-4-6-12-8-10(2)13(3)11-5-7-16(14,15)9-11/h1,10-12H,5-9H2,2-3H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine?
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine has a molecular weight of 244.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine is sourced from PubChem (CID 62568820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).