N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide

C9H14N2O4S — CID 108526860

IUPACN-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(NC1CC1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O4S/c12-8(10-6-1-2-6)9(13)11-7-3-4-16(14,15)5-7/h6-7H,1-5H2,(H,10,12)(H,11,13)
InChIKeyFFWOMECADBTLPG-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.43
Rot. Bonds2

About N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide

N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108526860) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108526860
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC NameN-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(NC1CC1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O4S/c12-8(10-6-1-2-6)9(13)11-7-3-4-16(14,15)5-7/h6-7H,1-5H2,(H,10,12)(H,11,13)
InChIKeyFFWOMECADBTLPG-UHFFFAOYSA-N
XLogP-1.43
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide (CID 108526860) is N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide is O=C(NC1CC1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is FFWOMECADBTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-8(10-6-1-2-6)9(13)11-7-3-4-16(14,15)5-7/h6-7H,1-5H2,(H,10,12)(H,11,13).
What are the key properties of N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide?
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 246.29 g/mol, XLogP of -1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108526860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).