5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine

C38H54Cl2N6O2S2 — CID 143475619

IUPAC5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine
SMILESCCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O.CNC.CSCCCN1CCNCC1
InChIInChI=1S/C28H29Cl2N3O2S.C8H18N2S.C2H7N/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17;1-11-8-2-5-10-6-3-9-4-7-10;1-3-2/h7-16,25,36H,6H2,1-5H3;9H,2-8H2,1H3;3H,1-2H3
InChIKeyIHKRFGGFSZAUJD-UHFFFAOYSA-N
MW761.93 g/mol
LogP8.86
Rot. Bonds10

About 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine

5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine (PubChem CID 143475619) has the molecular formula C38H54Cl2N6O2S2 and a molecular weight of 761.93 g/mol. Its IUPAC name is 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine
PubChem CID143475619
Molecular FormulaC38H54Cl2N6O2S2
Molecular Weight761.93 g/mol
Exact Mass760.31
IUPAC Name5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine
SMILESCCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O.CNC.CSCCCN1CCNCC1
InChIInChI=1S/C28H29Cl2N3O2S.C8H18N2S.C2H7N/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17;1-11-8-2-5-10-6-3-9-4-7-10;1-3-2/h7-16,25,36H,6H2,1-5H3;9H,2-8H2,1H3;3H,1-2H3
InChIKeyIHKRFGGFSZAUJD-UHFFFAOYSA-N
XLogP8.86
TPSA81.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol
CID 143475620
(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-3-ide;1-(3-methylsulfanylpropyl)piperazin-4-ide;yttrium
CID 155702111
4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58894226
1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
CID 142761305
3-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole
CID 154254571
[4-[(4S,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91553103
(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-N-piperidin-4-ylimidazole-1-carboxamide
CID 67206259
3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine
CID 91027797
1-[4-(5-chloro-2-ethoxyphenyl)butyl]piperazine
CID 83933258
[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
CID 70260736
[(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 143787324
1-(3-methylsulfanylpropyl)piperazine
CID 61057069

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine?
The IUPAC name of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine (CID 143475619) is 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine.
What is the SMILES notation for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine?
The canonical SMILES for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine is CCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O.CNC.CSCCCN1CCNCC1.
What is the InChIKey of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine?
The InChIKey is IHKRFGGFSZAUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2S.C8H18N2S.C2H7N/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17;1-11-8-2-5-10-6-3-9-4-7-10;1-3-2/h7-16,25,36H,6H2,1-5H3;9H,2-8H2,1H3;3H,1-2H3.
What are the key properties of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine?
5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine has a molecular weight of 761.93 g/mol, XLogP of 8.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine is sourced from PubChem (CID 143475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).