N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide

C10H11ClN4OS — CID 3002295

IUPACN-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C10H11ClN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)
InChIKeyDLFXVTRFUJVREQ-UHFFFAOYSA-N
MW270.75 g/mol
LogP1.47
Rot. Bonds3

About N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide

N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide (PubChem CID 3002295) has the molecular formula C10H11ClN4OS and a molecular weight of 270.75 g/mol. Its IUPAC name is N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide
PubChem CID3002295
Molecular FormulaC10H11ClN4OS
Molecular Weight270.75 g/mol
Exact Mass270.03
IUPAC NameN-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C10H11ClN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)
InChIKeyDLFXVTRFUJVREQ-UHFFFAOYSA-N
XLogP1.47
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 51.47
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-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide?
The IUPAC name of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide (CID 3002295) is N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide.
What is the SMILES notation for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide?
The canonical SMILES for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide is CC(=O)Nc1ccc(C=NNC(N)=S)cc1Cl.
What is the InChIKey of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide?
The InChIKey is DLFXVTRFUJVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17).
What are the key properties of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide?
N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide has a molecular weight of 270.75 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 3002295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).