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

C10H17N3O4S — CID 80597376

IUPACN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O4S/c1-13(7-2-5-18(16,17)6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12)
InChIKeyAOBAEZKZPAXBEQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.84
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 80597376) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
PubChem CID80597376
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O4S/c1-13(7-2-5-18(16,17)6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12)
InChIKeyAOBAEZKZPAXBEQ-UHFFFAOYSA-N
XLogP-0.84
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 76919966
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopentane-1-carboxamide
CID 76920039
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80597435
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 80596761
N-(4-ethylcyclohexyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597766
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
2-amino-N-(1,1-dioxothiolan-3-yl)-N,1-dimethylcyclopentane-1-carboxamide
CID 82763912
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80591007

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide (CID 80597376) is N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide is CN(C(=O)C1(C(N)=NO)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is AOBAEZKZPAXBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-13(7-2-5-18(16,17)6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 275.33 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 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)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 80597376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).