4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide

C17H18N4O4S — CID 53309934

IUPAC4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccc(C(=O)NO)cc2)cc1OC
InChIInChI=1S/C17H18N4O4S/c1-24-14-8-3-11(9-15(14)25-2)10-18-20-17(26)19-13-6-4-12(5-7-13)16(22)21-23/h3-10,23H,1-2H3,(H,21,22)(H2,19,20,26)/b18-10+
InChIKeySSBYIEBKJSBIGM-VCHYOVAHSA-N
MW374.42 g/mol
LogP2.14
Rot. Bonds6

About 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide

4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide (PubChem CID 53309934) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide
PubChem CID53309934
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccc(C(=O)NO)cc2)cc1OC
InChIInChI=1S/C17H18N4O4S/c1-24-14-8-3-11(9-15(14)25-2)10-18-20-17(26)19-13-6-4-12(5-7-13)16(22)21-23/h3-10,23H,1-2H3,(H,21,22)(H2,19,20,26)/b18-10+
InChIKeySSBYIEBKJSBIGM-VCHYOVAHSA-N
XLogP2.14
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide (CID 53309934) is 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide is COc1ccc(/C=N/NC(=S)Nc2ccc(C(=O)NO)cc2)cc1OC.
What is the InChIKey of 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide?
The InChIKey is SSBYIEBKJSBIGM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-24-14-8-3-11(9-15(14)25-2)10-18-20-17(26)19-13-6-4-12(5-7-13)16(22)21-23/h3-10,23H,1-2H3,(H,21,22)(H2,19,20,26)/b18-10+.
What are the key properties of 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide?
4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide has a molecular weight of 374.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]-N-hydroxybenzamide is sourced from PubChem (CID 53309934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).