1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea

C16H22N2O3S — CID 660033

IUPAC1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea
SMILESCC(C1CC1)N(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-12(13-7-8-13)18(15-5-3-2-4-6-15)16(19)17-14-9-10-22(20,21)11-14/h2-6,12-14H,7-11H2,1H3,(H,17,19)
InChIKeyKGMOTAURJOZVTL-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.19
Rot. Bonds4

About 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea

1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea (PubChem CID 660033) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea
PubChem CID660033
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea
SMILESCC(C1CC1)N(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-12(13-7-8-13)18(15-5-3-2-4-6-15)16(19)17-14-9-10-22(20,21)11-14/h2-6,12-14H,7-11H2,1H3,(H,17,19)
InChIKeyKGMOTAURJOZVTL-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea (CID 660033) is 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea is CC(C1CC1)N(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea?
The InChIKey is KGMOTAURJOZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(13-7-8-13)18(15-5-3-2-4-6-15)16(19)17-14-9-10-22(20,21)11-14/h2-6,12-14H,7-11H2,1H3,(H,17,19).
What are the key properties of 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea?
1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea has a molecular weight of 322.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(1,1-dioxothiolan-3-yl)-1-phenylurea is sourced from PubChem (CID 660033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).