1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea

C12H23N3O3S — CID 71893997

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(C(=O)NCCN1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S/c1-14(11-4-9-19(17,18)10-11)12(16)13-5-8-15-6-2-3-7-15/h11H,2-10H2,1H3,(H,13,16)
InChIKeyJQASROFQUKWQKQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.09
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 71893997) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID71893997
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(C(=O)NCCN1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S/c1-14(11-4-9-19(17,18)10-11)12(16)13-5-8-15-6-2-3-7-15/h11H,2-10H2,1H3,(H,13,16)
InChIKeyJQASROFQUKWQKQ-UHFFFAOYSA-N
XLogP-0.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108888590
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 94175349
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 71893416
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
(3R)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94119516

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea (CID 71893997) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea is CN(C(=O)NCCN1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is JQASROFQUKWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-14(11-4-9-19(17,18)10-11)12(16)13-5-8-15-6-2-3-7-15/h11H,2-10H2,1H3,(H,13,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 289.40 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 71893997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).