N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

C13H18N4OS — CID 6003139

IUPACN-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIInChI=1S/C13H18N4OS/c1-9(2)15-13(19)17-14-8-11-4-6-12(7-5-11)16-10(3)18/h4-9H,1-3H3,(H,16,18)(H2,15,17,19)/b14-8+
InChIKeyCRWNZJPEVQZDBJ-RIYZIHGNSA-N
MW278.38 g/mol
LogP1.85
Rot. Bonds4

About N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (PubChem CID 6003139) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
PubChem CID6003139
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIInChI=1S/C13H18N4OS/c1-9(2)15-13(19)17-14-8-11-4-6-12(7-5-11)16-10(3)18/h4-9H,1-3H3,(H,16,18)(H2,15,17,19)/b14-8+
InChIKeyCRWNZJPEVQZDBJ-RIYZIHGNSA-N
XLogP1.85
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (CID 6003139) is N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1.
What is the InChIKey of N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The InChIKey is CRWNZJPEVQZDBJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9(2)15-13(19)17-14-8-11-4-6-12(7-5-11)16-10(3)18/h4-9H,1-3H3,(H,16,18)(H2,15,17,19)/b14-8+.
What are the key properties of N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide has a molecular weight of 278.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 6003139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).