[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate

C26H29Cl2FN4O3S2 — CID 91334466

IUPAC[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate
SMILESCc1c(C(=S)N(N)C2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1
InChIInChI=1S/C26H29Cl2FN4O3S2/c1-17-24(26(37)33(30)20-6-3-2-4-7-20)31-25(22-13-8-18(27)16-23(22)28)32(17)19-9-11-21(12-10-19)36-38(34,35)15-5-14-29/h8-13,16,20H,2-7,14-15,30H2,1H3
InChIKeyMUWLQAWVOOSFRN-UHFFFAOYSA-N
MW599.58 g/mol
LogP6.41
Rot. Bonds9

About [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate

[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate (PubChem CID 91334466) has the molecular formula C26H29Cl2FN4O3S2 and a molecular weight of 599.58 g/mol. Its IUPAC name is [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate
PubChem CID91334466
Molecular FormulaC26H29Cl2FN4O3S2
Molecular Weight599.58 g/mol
Exact Mass598.10
IUPAC Name[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate
SMILESCc1c(C(=S)N(N)C2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1
InChIInChI=1S/C26H29Cl2FN4O3S2/c1-17-24(26(37)33(30)20-6-3-2-4-7-20)31-25(22-13-8-18(27)16-23(22)28)32(17)19-9-11-21(12-10-19)36-38(34,35)15-5-14-29/h8-13,16,20H,2-7,14-15,30H2,1H3
InChIKeyMUWLQAWVOOSFRN-UHFFFAOYSA-N
XLogP6.41
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16661659
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid
CID 16667023
N-cyclohexyl-2-(2,4-dichlorophenyl)-1-[4-(3-isothiocyanatoprop-1-ynyl)phenyl]-N,5-dimethylimidazole-4-carboxamide
CID 143259857
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid
CID 16666817
[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16659584
2-[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-N-cyclohexyl-N-methylacetamide
CID 161162755
[4-[2-(2,4-dichlorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11585509
2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
ethyl 2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carboxylate
CID 59863038
N-[(1S,2R)-2-aminocyclohexyl]-2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxamide
CID 69235878
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
[1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-piperidin-1-ylmethanone
CID 59232546

Frequently Asked Questions

What is the IUPAC name of [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The IUPAC name of [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate (CID 91334466) is [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate.
What is the SMILES notation for [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The canonical SMILES for [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate is Cc1c(C(=S)N(N)C2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1.
What is the InChIKey of [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The InChIKey is MUWLQAWVOOSFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O3S2/c1-17-24(26(37)33(30)20-6-3-2-4-7-20)31-25(22-13-8-18(27)16-23(22)28)32(17)19-9-11-21(12-10-19)36-38(34,35)15-5-14-29/h8-13,16,20H,2-7,14-15,30H2,1H3.
What are the key properties of [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate has a molecular weight of 599.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate is sourced from PubChem (CID 91334466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).