N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide

C12H21N3O5S — CID 76920716

IUPACN-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O5S/c1-15(9-2-7-21(18,19)8-9)11(16)12(10(13)14-17)3-5-20-6-4-12/h9,17H,2-8H2,1H3,(H2,13,14)
InChIKeyBVIJHGGQJFUCIJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.82
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide (PubChem CID 76920716) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
PubChem CID76920716
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O5S/c1-15(9-2-7-21(18,19)8-9)11(16)12(10(13)14-17)3-5-20-6-4-12/h9,17H,2-8H2,1H3,(H2,13,14)
InChIKeyBVIJHGGQJFUCIJ-UHFFFAOYSA-N
XLogP-0.82
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376
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
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115292903
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
2-amino-N-(1,1-dioxothiolan-3-yl)-N,1-dimethylcyclopentane-1-carboxamide
CID 82763912
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
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide (CID 76920716) is N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide is CN(C(=O)C1(C(N)=NO)CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide?
The InChIKey is BVIJHGGQJFUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-15(9-2-7-21(18,19)8-9)11(16)12(10(13)14-17)3-5-20-6-4-12/h9,17H,2-8H2,1H3,(H2,13,14).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide has a molecular weight of 319.38 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide is sourced from PubChem (CID 76920716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).