2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide

C16H16ClN3OS — CID 135592530

IUPAC2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide
SMILES[H]/N=C1/C(NC(=O)Cc2ccc(Cl)cc2)=C(C)C=C/C1=N/SC
InChIInChI=1S/C16H16ClN3OS/c1-10-3-8-13(20-22-2)15(18)16(10)19-14(21)9-11-4-6-12(17)7-5-11/h3-8,18H,9H2,1-2H3,(H,19,21)/b18-15+,20-13-
InChIKeyYCYSGCOVVIFWQI-YGDVMDKKSA-N
MW333.84 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide

2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 135592530) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide
PubChem CID135592530
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide
SMILES[H]/N=C1/C(NC(=O)Cc2ccc(Cl)cc2)=C(C)C=C/C1=N/SC
InChIInChI=1S/C16H16ClN3OS/c1-10-3-8-13(20-22-2)15(18)16(10)19-14(21)9-11-4-6-12(17)7-5-11/h3-8,18H,9H2,1-2H3,(H,19,21)/b18-15+,20-13-
InChIKeyYCYSGCOVVIFWQI-YGDVMDKKSA-N
XLogP3.58
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide (CID 135592530) is 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide is [H]/N=C1/C(NC(=O)Cc2ccc(Cl)cc2)=C(C)C=C/C1=N/SC.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide?
The InChIKey is YCYSGCOVVIFWQI-YGDVMDKKSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-3-8-13(20-22-2)15(18)16(10)19-14(21)9-11-4-6-12(17)7-5-11/h3-8,18H,9H2,1-2H3,(H,19,21)/b18-15+,20-13-.
What are the key properties of 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide?
2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 333.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 135592530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).