N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide

C20H21N5O2S — CID 55495208

IUPACN'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-8-9-16(14(2)10-13)21-12-18(26)23-24-19(27)17-11-22-20(28)25(17)15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyFWLTXZZYHMQVBX-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.02
Rot. Bonds5

About N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide

N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide (PubChem CID 55495208) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
PubChem CID55495208
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-8-9-16(14(2)10-13)21-12-18(26)23-24-19(27)17-11-22-20(28)25(17)15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyFWLTXZZYHMQVBX-UHFFFAOYSA-N
XLogP3.02
TPSA90.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dimethylanilino)acetyl]naphthalene-1-carbohydrazide
CID 102603460
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27781619
4-acetyl-N'-[2-(2,4-dimethylanilino)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9088365
N'-[2-(2,4-dimethylanilino)acetyl]-2-methylquinoline-4-carbohydrazide
CID 102603450
N'-[2-(2,4-dimethylanilino)acetyl]thiophene-3-carbohydrazide
CID 51429705
N-[2-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 9432088
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
N'-[2-(2,4-dimethylanilino)acetyl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 134038858
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
2-(2,4-dimethylanilino)-N'-[2-(9-oxoacridin-10-yl)acetyl]acetohydrazide
CID 55513954
N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 55348082
N'-[2-(2,4-dimethylanilino)acetyl]-2-phenylmethoxypyridine-4-carbohydrazide
CID 56503764

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide (CID 55495208) is N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The InChIKey is FWLTXZZYHMQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-8-9-16(14(2)10-13)21-12-18(26)23-24-19(27)17-11-22-20(28)25(17)15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3,(H,22,28)(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide has a molecular weight of 395.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylanilino)acetyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide is sourced from PubChem (CID 55495208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).