1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide

C10H17N3O2S — CID 107297758

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCSC2)CC1
InChIInChI=1S/C10H17N3O2S/c11-8(13-15)10(2-3-10)9(14)12-5-7-1-4-16-6-7/h7,15H,1-6H2,(H2,11,13)(H,12,14)
InChIKeyLFXYKHRQAYVAPG-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.38
Rot. Bonds4

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

1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 107297758) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
PubChem CID107297758
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCSC2)CC1
InChIInChI=1S/C10H17N3O2S/c11-8(13-15)10(2-3-10)9(14)12-5-7-1-4-16-6-7/h7,15H,1-6H2,(H2,11,13)(H,12,14)
InChIKeyLFXYKHRQAYVAPG-UHFFFAOYSA-N
XLogP0.38
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide (CID 107297758) is 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)NCC2CCSC2)CC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is LFXYKHRQAYVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c11-8(13-15)10(2-3-10)9(14)12-5-7-1-4-16-6-7/h7,15H,1-6H2,(H2,11,13)(H,12,14).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 107297758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).