N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide

C22H34BrN3OS — CID 87365361

IUPACN-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide
SMILESBr.CCCCc1ccc(N(C=O)C2CS/C(=N\C3CCCCCC3)N2C)cc1
InChIInChI=1S/C22H33N3OS.BrH/c1-3-4-9-18-12-14-20(15-13-18)25(17-26)21-16-27-22(24(21)2)23-19-10-7-5-6-8-11-19;/h12-15,17,19,21H,3-11,16H2,1-2H3;1H/b23-22-;
InChIKeyIDPJLMCQVUCGFH-YJACDMIVSA-N
MW468.51 g/mol
LogP5.65
Rot. Bonds7

About N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide

N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide (PubChem CID 87365361) has the molecular formula C22H34BrN3OS and a molecular weight of 468.51 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide
PubChem CID87365361
Molecular FormulaC22H34BrN3OS
Molecular Weight468.51 g/mol
Exact Mass467.16
IUPAC NameN-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide
SMILESBr.CCCCc1ccc(N(C=O)C2CS/C(=N\C3CCCCCC3)N2C)cc1
InChIInChI=1S/C22H33N3OS.BrH/c1-3-4-9-18-12-14-20(15-13-18)25(17-26)21-16-27-22(24(21)2)23-19-10-7-5-6-8-11-19;/h12-15,17,19,21H,3-11,16H2,1-2H3;1H/b23-22-;
InChIKeyIDPJLMCQVUCGFH-YJACDMIVSA-N
XLogP5.65
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67350989
N-(4-bromophenyl)-N-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67348470
N-(3-chloro-4-methoxyphenyl)-N-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67348328
2-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-methylphenyl)acetamide
CID 67348562
N-(2-cyclopentylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 67349516
N-(3-benzyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-bromophenyl)acetamide;hydrochloride
CID 67349071
N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67350731
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67349153
N,N-bis(4-hexylphenyl)formamide
CID 88551243
N-(4-butylphenyl)-N-phenylnitrous amide
CID 19021333
1-butyl-4-methylbenzene;formic acid
CID 177221373
2-cycloheptylimino-3-methyl-N-(4-phenoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 140532175

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide?
The IUPAC name of N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide (CID 87365361) is N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide.
What is the SMILES notation for N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide?
The canonical SMILES for N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide is Br.CCCCc1ccc(N(C=O)C2CS/C(=N\C3CCCCCC3)N2C)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide?
The InChIKey is IDPJLMCQVUCGFH-YJACDMIVSA-N. The full InChI is InChI=1S/C22H33N3OS.BrH/c1-3-4-9-18-12-14-20(15-13-18)25(17-26)21-16-27-22(24(21)2)23-19-10-7-5-6-8-11-19;/h12-15,17,19,21H,3-11,16H2,1-2H3;1H/b23-22-;.
What are the key properties of N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide?
N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide has a molecular weight of 468.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)formamide;hydrobromide is sourced from PubChem (CID 87365361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).