1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea

C8H16N2O3S — CID 4587801

IUPAC1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-6(2)9-8(11)10-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyYMIWILDPWPWCIP-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.12
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea

1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea (PubChem CID 4587801) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
PubChem CID4587801
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-6(2)9-8(11)10-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyYMIWILDPWPWCIP-UHFFFAOYSA-N
XLogP-0.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea (CID 4587801) is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The InChIKey is YMIWILDPWPWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-6(2)9-8(11)10-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea has a molecular weight of 220.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylurea is sourced from PubChem (CID 4587801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).