N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

C14H18N4OS — CID 6903250

IUPACN-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESC=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-15-14(20)18-16-9-12-4-6-13(7-5-12)17-11(3)19/h4-7,9H,1,8H2,2-3H3,(H,17,19)(H2,15,18,20)/b16-9+
InChIKeyHGXWYWHHYQJKLD-CXUHLZMHSA-N
MW290.39 g/mol
LogP2.02
Rot. Bonds5

About N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (PubChem CID 6903250) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
PubChem CID6903250
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESC=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-15-14(20)18-16-9-12-4-6-13(7-5-12)17-11(3)19/h4-7,9H,1,8H2,2-3H3,(H,17,19)(H2,15,18,20)/b16-9+
InChIKeyHGXWYWHHYQJKLD-CXUHLZMHSA-N
XLogP2.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (CID 6903250) is N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is C=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The InChIKey is HGXWYWHHYQJKLD-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(2)8-15-14(20)18-16-9-12-4-6-13(7-5-12)17-11(3)19/h4-7,9H,1,8H2,2-3H3,(H,17,19)(H2,15,18,20)/b16-9+.
What are the key properties of N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 6903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).