N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide

C13H17N3O2S — CID 77021604

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCSC2)cc1
InChIInChI=1S/C13H17N3O2S/c14-12(16-18)10-3-1-9(2-4-10)7-15-13(17)11-5-6-19-8-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17)
InChIKeyDVCXFXJDPGAQEZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.15
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide (PubChem CID 77021604) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
PubChem CID77021604
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCSC2)cc1
InChIInChI=1S/C13H17N3O2S/c14-12(16-18)10-3-1-9(2-4-10)7-15-13(17)11-5-6-19-8-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17)
InChIKeyDVCXFXJDPGAQEZ-UHFFFAOYSA-N
XLogP1.15
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.15
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 N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide (CID 77021604) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide is NC(=NO)c1ccc(CNC(=O)C2CCSC2)cc1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide?
The InChIKey is DVCXFXJDPGAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-12(16-18)10-3-1-9(2-4-10)7-15-13(17)11-5-6-19-8-11/h1-4,11,18H,5-8H2,(H2,14,16)(H,15,17).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide has a molecular weight of 279.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 77021604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).