N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C26H27N3O3S2 — CID 3314402

IUPACN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H27N3O3S2/c30-25(18-13-20-9-6-8-19-7-4-5-12-24(19)20)28-26(33)27-21-14-16-23(17-15-21)34(31,32)29-22-10-2-1-3-11-22/h4-9,12-18,22,29H,1-3,10-11H2,(H2,27,28,30,33)
InChIKeyVUSJNGZKLWXHIX-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.98
Rot. Bonds6

About N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 3314402) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID3314402
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H27N3O3S2/c30-25(18-13-20-9-6-8-19-7-4-5-12-24(19)20)28-26(33)27-21-14-16-23(17-15-21)34(31,32)29-22-10-2-1-3-11-22/h4-9,12-18,22,29H,1-3,10-11H2,(H2,27,28,30,33)
InChIKeyVUSJNGZKLWXHIX-UHFFFAOYSA-N
XLogP4.98
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4036400
N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 4922308
(E)-N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 6231325
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 98910520
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
3-naphthalen-1-yl-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 5157349
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
3-naphthalen-1-yl-N-[4-(prop-2-enylsulfamoyl)phenyl]prop-2-enamide
CID 4929850
(E)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 6128957
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 3314402) is N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is O=C(C=Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is VUSJNGZKLWXHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c30-25(18-13-20-9-6-8-19-7-4-5-12-24(19)20)28-26(33)27-21-14-16-23(17-15-21)34(31,32)29-22-10-2-1-3-11-22/h4-9,12-18,22,29H,1-3,10-11H2,(H2,27,28,30,33).
What are the key properties of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 493.65 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 3314402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).