N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine

C12H24N2O2S — CID 103069494

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
SMILESC=C(CNCCC)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O2S/c1-4-6-13-8-11(2)9-14(3)12-5-7-17(15,16)10-12/h12-13H,2,4-10H2,1,3H3
InChIKeyHHGHDSBPNJOJGK-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.66
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine (PubChem CID 103069494) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
PubChem CID103069494
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
SMILESC=C(CNCCC)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O2S/c1-4-6-13-8-11(2)9-14(3)12-5-7-17(15,16)10-12/h12-13H,2,4-10H2,1,3H3
InChIKeyHHGHDSBPNJOJGK-UHFFFAOYSA-N
XLogP0.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 649823
3-((3-(Dimethylamino)propyl)amino)tetrahydrothiophene 1,1-dioxide
CID 3131597
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride
CID 53314668
3-[Dimethyl-[3-(2-methylprop-2-enylamino)propyl]azaniumyl]propane-1-sulfonate
CID 87074508
N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropane-1,3-diamine
CID 117566833
3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium
CID 7116136
N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
CID 7116137
3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-diethylazanium
CID 7224352
N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-diethylpropane-1,3-diamine
CID 7224353
3-{[3-(Diethylamino)propyl]amino}thiolane-1,1-dione
CID 16637216
N'-(1,1-dioxothiolan-3-yl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 20118522

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine (CID 103069494) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine is C=C(CNCCC)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The InChIKey is HHGHDSBPNJOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-6-13-8-11(2)9-14(3)12-5-7-17(15,16)10-12/h12-13H,2,4-10H2,1,3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine has a molecular weight of 260.40 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 103069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).