N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide

C13H17N3O2S — CID 81452416

IUPACN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(/C(N)=N/O)cc2)CCCS1
InChIInChI=1S/C13H17N3O2S/c1-13(7-2-8-19-13)12(17)15-10-5-3-9(4-6-10)11(14)16-18/h3-6,18H,2,7-8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyFHHFBOHVRWODJC-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.01
Rot. Bonds3

About N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide

N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide (PubChem CID 81452416) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide
PubChem CID81452416
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(/C(N)=N/O)cc2)CCCS1
InChIInChI=1S/C13H17N3O2S/c1-13(7-2-8-19-13)12(17)15-10-5-3-9(4-6-10)11(14)16-18/h3-6,18H,2,7-8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyFHHFBOHVRWODJC-UHFFFAOYSA-N
XLogP2.01
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.01
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-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide (CID 81452416) is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2ccc(/C(N)=N/O)cc2)CCCS1.
What is the InChIKey of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide?
The InChIKey is FHHFBOHVRWODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(7-2-8-19-13)12(17)15-10-5-3-9(4-6-10)11(14)16-18/h3-6,18H,2,7-8H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide?
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81452416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).