1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea

C9H16N2O3S — CID 115673028

IUPAC1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
SMILESO=C(NC1CC1)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O3S/c12-9(10-7-1-2-7)11-8-3-5-15(13,14)6-4-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyWJFMHWGNSKKKHI-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.03
Rot. Bonds2

About 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea

1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea (PubChem CID 115673028) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
PubChem CID115673028
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
SMILESO=C(NC1CC1)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O3S/c12-9(10-7-1-2-7)11-8-3-5-15(13,14)6-4-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyWJFMHWGNSKKKHI-UHFFFAOYSA-N
XLogP0.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64816516
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
2-[(1,1-dioxothian-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 61201461
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1-(1-cyanocyclooctyl)-3-(1,1-dioxothian-4-yl)urea
CID 167873077
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
CID 115755745
1-amino-N-(1,1-dioxothian-4-yl)cyclopentane-1-carboxamide
CID 54925385

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea?
The IUPAC name of 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea (CID 115673028) is 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea?
The canonical SMILES for 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea is O=C(NC1CC1)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea?
The InChIKey is WJFMHWGNSKKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c12-9(10-7-1-2-7)11-8-3-5-15(13,14)6-4-8/h7-8H,1-6H2,(H2,10,11,12).
What are the key properties of 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea?
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea has a molecular weight of 232.30 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea is sourced from PubChem (CID 115673028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).