N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide

C9H15N3O4S — CID 80591007

IUPACN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C9H15N3O4S/c10-7(12-14)9(2-3-9)8(13)11-6-1-4-17(15,16)5-6/h6,14H,1-5H2,(H2,10,12)(H,11,13)
InChIKeyYPBLDTHKMNINNF-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.18
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide (PubChem CID 80591007) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
PubChem CID80591007
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C9H15N3O4S/c10-7(12-14)9(2-3-9)8(13)11-6-1-4-17(15,16)5-6/h6,14H,1-5H2,(H2,10,12)(H,11,13)
InChIKeyYPBLDTHKMNINNF-UHFFFAOYSA-N
XLogP-1.18
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80594289
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590677
N-cyclooctyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590605
1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977934
1-N'-butan-2-yl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108971407
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-4-yl)cycloheptane-1-carboxamide
CID 76919669
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
1-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)cyclopropane-1-carboxamide
CID 80597111

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide (CID 80591007) is N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The InChIKey is YPBLDTHKMNINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c10-7(12-14)9(2-3-9)8(13)11-6-1-4-17(15,16)5-6/h6,14H,1-5H2,(H2,10,12)(H,11,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide has a molecular weight of 261.30 g/mol, XLogP of -1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80591007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).