4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C14H21N3O3S — CID 114482501

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-10-7-11(14(15)16-18)3-4-12(10)8-17(2)13-5-6-21(19,20)9-13/h3-4,7,13,18H,5-6,8-9H2,1-2H3,(H2,15,16)
InChIKeyZCPMVNOCNYCUEE-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.71
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114482501) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114482501
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-10-7-11(14(15)16-18)3-4-12(10)8-17(2)13-5-6-21(19,20)9-13/h3-4,7,13,18H,5-6,8-9H2,1-2H3,(H2,15,16)
InChIKeyZCPMVNOCNYCUEE-UHFFFAOYSA-N
XLogP0.71
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482469
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458448
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3-methylbenzenecarboximidamide
CID 114483486
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114482501) is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is ZCPMVNOCNYCUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-7-11(14(15)16-18)3-4-12(10)8-17(2)13-5-6-21(19,20)9-13/h3-4,7,13,18H,5-6,8-9H2,1-2H3,(H2,15,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 311.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).