N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide

C20H22ClN3S2 — CID 12784223

IUPACN-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C20H22ClN3S2/c1-13(2)15-7-9-17(10-8-15)23-20-24(12-14(3)26-20)19(25)22-18-6-4-5-16(21)11-18/h4-11,13-14H,12H2,1-3H3,(H,22,25)/b23-20-
InChIKeyZUVGTSGGZGRILD-ATJXCDBQSA-N
MW404.00 g/mol
LogP6.29
Rot. Bonds3

About N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide

N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide (PubChem CID 12784223) has the molecular formula C20H22ClN3S2 and a molecular weight of 404.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide
PubChem CID12784223
Molecular FormulaC20H22ClN3S2
Molecular Weight404.00 g/mol
Exact Mass403.09
IUPAC NameN-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C20H22ClN3S2/c1-13(2)15-7-9-17(10-8-15)23-20-24(12-14(3)26-20)19(25)22-18-6-4-5-16(21)11-18/h4-11,13-14H,12H2,1-3H3,(H,22,25)/b23-20-
InChIKeyZUVGTSGGZGRILD-ATJXCDBQSA-N
XLogP6.29
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide
CID 88763914
N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
CID 12784215
(2E)-N-(3-chlorophenyl)-5-methyl-2-morpholin-4-ylimino-1,3-thiazolidine-3-carbothioamide
CID 20570157
(5R)-2-(3-chlorophenyl)imino-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1116154
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
(2Z)-2-(4-ethylpiperidin-1-yl)imino-N-(3-fluorophenyl)-5-methyl-1,3-thiazolidine-3-carbothioamide
CID 20570141
(5R)-N-(3,4-dichlorophenyl)-2-[4-(dimethylamino)phenyl]imino-5-methyl-1,3-thiazolidine-3-carboxamide
CID 1119068
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-(3-chlorophenyl)-2-(4-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3595987

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide (CID 12784223) is N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide is CC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/c2ccc(C(C)C)cc2)S1.
What is the InChIKey of N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide?
The InChIKey is ZUVGTSGGZGRILD-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H22ClN3S2/c1-13(2)15-7-9-17(10-8-15)23-20-24(12-14(3)26-20)19(25)22-18-6-4-5-16(21)11-18/h4-11,13-14H,12H2,1-3H3,(H,22,25)/b23-20-.
What are the key properties of N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide?
N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide has a molecular weight of 404.00 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 12784223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).