N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide

C25H24N4S2 — CID 172917642

IUPACN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide
SMILESCN(/N=C/C1=CC=CC=CC1/C=N/N(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C25H24N4S2/c1-28(24(30)20-12-6-3-7-13-20)26-18-22-16-10-5-11-17-23(22)19-27-29(2)25(31)21-14-8-4-9-15-21/h3-19,22H,1-2H3/b26-18+,27-19+
InChIKeyMDWZLRHXSLRLLL-BFNWXZRRSA-N
MW444.63 g/mol
LogP5.24
Rot. Bonds6

About N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide

N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide (PubChem CID 172917642) has the molecular formula C25H24N4S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide
PubChem CID172917642
Molecular FormulaC25H24N4S2
Molecular Weight444.63 g/mol
Exact Mass444.14
IUPAC NameN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide
SMILESCN(/N=C/C1=CC=CC=CC1/C=N/N(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C25H24N4S2/c1-28(24(30)20-12-6-3-7-13-20)26-18-22-16-10-5-11-17-23(22)19-27-29(2)25(31)21-14-8-4-9-15-21/h3-19,22H,1-2H3/b26-18+,27-19+
InChIKeyMDWZLRHXSLRLLL-BFNWXZRRSA-N
XLogP5.24
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The IUPAC name of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide (CID 172917642) is N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide.
What is the SMILES notation for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The canonical SMILES for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide is CN(/N=C/C1=CC=CC=CC1/C=N/N(C)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The InChIKey is MDWZLRHXSLRLLL-BFNWXZRRSA-N. The full InChI is InChI=1S/C25H24N4S2/c1-28(24(30)20-12-6-3-7-13-20)26-18-22-16-10-5-11-17-23(22)19-27-29(2)25(31)21-14-8-4-9-15-21/h3-19,22H,1-2H3/b26-18+,27-19+.
What are the key properties of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide?
N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide has a molecular weight of 444.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide is sourced from PubChem (CID 172917642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).