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

C12H24N2O3S — CID 47140087

IUPAC1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea
SMILESCCCCCC(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-6-10(2)13-12(15)14-11-7-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyRBSDMQBJNOOTSJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.44
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea (PubChem CID 47140087) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea
PubChem CID47140087
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea
SMILESCCCCCC(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-6-10(2)13-12(15)14-11-7-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyRBSDMQBJNOOTSJ-UHFFFAOYSA-N
XLogP1.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea (CID 47140087) is 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea is CCCCCC(C)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea?
The InChIKey is RBSDMQBJNOOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-4-5-6-10(2)13-12(15)14-11-7-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea?
1-(1,1-dioxothiolan-3-yl)-3-heptan-2-ylurea has a molecular weight of 276.40 g/mol, XLogP of 1.44, 6 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-heptan-2-ylurea is sourced from PubChem (CID 47140087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).