1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea

C11H21N3O3S — CID 117234755

IUPAC1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
SMILESO=C(NCC1CCCN1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N3O3S/c15-11(13-7-9-3-1-5-12-9)14-10-4-2-6-18(16,17)8-10/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyVGDKXFPDKFYTLU-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.39
Rot. Bonds3

About 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea

1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea (PubChem CID 117234755) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
PubChem CID117234755
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
SMILESO=C(NCC1CCCN1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N3O3S/c15-11(13-7-9-3-1-5-12-9)14-10-4-2-6-18(16,17)8-10/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyVGDKXFPDKFYTLU-UHFFFAOYSA-N
XLogP-0.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(piperidin-2-ylmethyl)urea
CID 62700229
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1,1-dioxo-N-(1-pyrrolidin-2-ylpropan-2-yl)thian-3-amine
CID 79540198
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235156
N-(1,1-dioxothiolan-3-yl)-2-piperidin-2-ylacetamide
CID 43151243
N'-cyclopentyl-N-[[(2R)-pyrrolidin-2-yl]methyl]oxamide
CID 167012644
1-(1-methylpyrrolidin-2-yl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234833
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97306096
2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79463569

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea (CID 117234755) is 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea is O=C(NCC1CCCN1)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea?
The InChIKey is VGDKXFPDKFYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c15-11(13-7-9-3-1-5-12-9)14-10-4-2-6-18(16,17)8-10/h9-10,12H,1-8H2,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea?
1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea has a molecular weight of 275.37 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea is sourced from PubChem (CID 117234755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).