1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide

C10H17N3O2S — CID 80596761

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CC1)C1CCSC1
InChIInChI=1S/C10H17N3O2S/c1-13(7-2-5-16-6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12)
InChIKeyNJEOGTYVDZXZNP-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.48
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide (PubChem CID 80596761) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
PubChem CID80596761
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
SMILESCN(C(=O)C1(C(N)=NO)CC1)C1CCSC1
InChIInChI=1S/C10H17N3O2S/c1-13(7-2-5-16-6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12)
InChIKeyNJEOGTYVDZXZNP-UHFFFAOYSA-N
XLogP0.48
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096737
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80597435
1-amino-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 65466990
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 76919966
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopentane-1-carboxamide
CID 76920039
N-(4-ethylcyclohexyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597766
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376
2-hydroxy-1-methyl-1-(thiolan-3-yl)guanidine
CID 62482686
1-(aminomethyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 115452254
4-(aminomethyl)-N-methyl-N-(thiolan-3-yl)oxane-4-carboxamide;hydrochloride
CID 120942952
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
2-hydroxy-N,2-dimethyl-N-(thiolan-3-yl)propanamide
CID 103429486

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide (CID 80596761) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide is CN(C(=O)C1(C(N)=NO)CC1)C1CCSC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is NJEOGTYVDZXZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13(7-2-5-16-6-7)9(14)10(3-4-10)8(11)12-15/h7,15H,2-6H2,1H3,(H2,11,12).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80596761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).