N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide

C24H26FN3O2S — CID 4939099

IUPACN-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C24H26FN3O2S/c1-28(19-7-3-2-4-8-19)23(30)20-9-5-6-10-21(20)26-24(31)27-22(29)16-13-17-11-14-18(25)15-12-17/h5-6,9-16,19H,2-4,7-8H2,1H3,(H2,26,27,29,31)
InChIKeyBVNKBUGZDAQKDI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.76
Rot. Bonds5

About N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide

N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide (PubChem CID 4939099) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
PubChem CID4939099
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC NameN-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C24H26FN3O2S/c1-28(19-7-3-2-4-8-19)23(30)20-9-5-6-10-21(20)26-24(31)27-22(29)16-13-17-11-14-18(25)15-12-17/h5-6,9-16,19H,2-4,7-8H2,1H3,(H2,26,27,29,31)
InChIKeyBVNKBUGZDAQKDI-UHFFFAOYSA-N
XLogP4.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide (CID 4939099) is N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide is CN(C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The InChIKey is BVNKBUGZDAQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-28(19-7-3-2-4-8-19)23(30)20-9-5-6-10-21(20)26-24(31)27-22(29)16-13-17-11-14-18(25)15-12-17/h5-6,9-16,19H,2-4,7-8H2,1H3,(H2,26,27,29,31).
What are the key properties of N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 4939099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).