N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine

C12H23NO2S — CID 78823365

IUPACN-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESC=C(C)CN(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-4-5-7-13(9-11(2)3)12-6-8-16(14,15)10-12/h12H,2,4-10H2,1,3H3
InChIKeyABMPJHIOPWUCQD-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.85
Rot. Bonds6

About N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine

N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine (PubChem CID 78823365) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
PubChem CID78823365
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESC=C(C)CN(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-4-5-7-13(9-11(2)3)12-6-8-16(14,15)10-12/h12H,2,4-10H2,1,3H3
InChIKeyABMPJHIOPWUCQD-UHFFFAOYSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 71912012
(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 97062829
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine (CID 78823365) is N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine is C=C(C)CN(CCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The InChIKey is ABMPJHIOPWUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-5-7-13(9-11(2)3)12-6-8-16(14,15)10-12/h12H,2,4-10H2,1,3H3.
What are the key properties of N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 78823365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).