1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea

C10H19N3O3S — CID 117235143

IUPAC1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
SMILESO=C(NCC1CCCS(=O)(=O)C1)NC1CNC1
InChIInChI=1S/C10H19N3O3S/c14-10(13-9-5-11-6-9)12-4-8-2-1-3-17(15,16)7-8/h8-9,11H,1-7H2,(H2,12,13,14)
InChIKeyXKDMGCOBMWOKHY-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.92
Rot. Bonds3

About 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea

1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea (PubChem CID 117235143) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
PubChem CID117235143
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
SMILESO=C(NCC1CCCS(=O)(=O)C1)NC1CNC1
InChIInChI=1S/C10H19N3O3S/c14-10(13-9-5-11-6-9)12-4-8-2-1-3-17(15,16)7-8/h8-9,11H,1-7H2,(H2,12,13,14)
InChIKeyXKDMGCOBMWOKHY-UHFFFAOYSA-N
XLogP-0.92
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235156
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 95159121
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321834
1-(azetidin-3-ylmethyl)-3-(1-methylpiperidin-3-yl)urea
CID 117234763
1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234755
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
1-(cyclooctylmethyl)-3-cyclopropylurea
CID 87025156
1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1-cyclopropyl-3-[[(1R,3R)-3-[(cyclopropylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974860

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The IUPAC name of 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea (CID 117235143) is 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea.
What is the SMILES notation for 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The canonical SMILES for 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea is O=C(NCC1CCCS(=O)(=O)C1)NC1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The InChIKey is XKDMGCOBMWOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c14-10(13-9-5-11-6-9)12-4-8-2-1-3-17(15,16)7-8/h8-9,11H,1-7H2,(H2,12,13,14).
What are the key properties of 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea has a molecular weight of 261.35 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea is sourced from PubChem (CID 117235143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).