1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea

C14H20N2O4S — CID 51083435

IUPAC1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(C(=O)NC2CCS(=O)(=O)C2)C2CC2)o1
InChIInChI=1S/C14H20N2O4S/c1-10-2-5-13(20-10)8-16(12-3-4-12)14(17)15-11-6-7-21(18,19)9-11/h2,5,11-12H,3-4,6-9H2,1H3,(H,15,17)
InChIKeyKGDXPCDTGFSGMA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.45
Rot. Bonds4

About 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea

1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 51083435) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea
PubChem CID51083435
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(C(=O)NC2CCS(=O)(=O)C2)C2CC2)o1
InChIInChI=1S/C14H20N2O4S/c1-10-2-5-13(20-10)8-16(12-3-4-12)14(17)15-11-6-7-21(18,19)9-11/h2,5,11-12H,3-4,6-9H2,1H3,(H,15,17)
InChIKeyKGDXPCDTGFSGMA-UHFFFAOYSA-N
XLogP1.45
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea?
The IUPAC name of 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea (CID 51083435) is 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea is Cc1ccc(CN(C(=O)NC2CCS(=O)(=O)C2)C2CC2)o1.
What is the InChIKey of 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea?
The InChIKey is KGDXPCDTGFSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-2-5-13(20-10)8-16(12-3-4-12)14(17)15-11-6-7-21(18,19)9-11/h2,5,11-12H,3-4,6-9H2,1H3,(H,15,17).
What are the key properties of 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea?
1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 312.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 51083435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).